7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide

C146H148FN11O26S4 — CID 159411056

IUPAC7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)C(=O)C(C(=O)CCc1ccc3c(c1)OCO3)=CC2.CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)C(=O)C(C(=O)CC(C)c2ccc4c(c2)OCCO4)=CC3)c1.CCOc1ccccc1N1CCN(C(=O)C2=CCc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3C2=O)CC1.CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(CCCN1CCOCC1)C1=CCc2ccc(S(=O)(=O)Nc3ccccc3F)cc2C1=O
InChIInChI=1S/C33H36N4O3.C30H31N3O5S.C30H29NO7S.C29H27NO6S.C24H25FN2O5S/c1-3-35-23-28(33(39)37-18-16-36(17-19-37)30-10-6-7-11-31(30)40-2)32(38)27-20-24(12-13-29(27)35)21-34-15-14-25-8-4-5-9-26(25)22-34;1-3-38-28-10-5-4-9-27(28)32-15-17-33(18-16-32)30(35)25-14-12-22-11-13-24(20-26(22)29(25)34)39(36,37)31-23-8-6-7-21(2)19-23;1-3-36-23-6-4-5-22(17-23)31-39(34,35)24-10-7-20-8-11-25(30(33)26(20)18-24)27(32)15-19(2)21-9-12-28-29(16-21)38-14-13-37-28;1-3-30(22-6-4-5-19(2)15-22)37(33,34)23-11-9-21-10-12-24(29(32)25(21)17-23)26(31)13-7-20-8-14-27-28(16-20)36-18-35-27;25-21-4-1-2-5-22(21)26-33(30,31)18-9-7-17-8-10-19(24(29)20(17)16-18)23(28)6-3-11-27-12-14-32-15-13-27/h4-13,20,23H,3,14-19,21-22H2,1-2H3;4-11,13-14,19-20,31H,3,12,15-18H2,1-2H3;4-7,9-12,16-19,31H,3,8,13-15H2,1-2H3;4-6,8-9,11-12,14-17H,3,7,10,13,18H2,1-2H3;1-2,4-5,7,9-10,16,26H,3,6,8,11-15H2
InChIKeyLOOUQKIBYDWAHG-UHFFFAOYSA-N
MW2620.11 g/mol
LogP21.62
Rot. Bonds38

About 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide

7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide (PubChem CID 159411056) has the molecular formula C146H148FN11O26S4 and a molecular weight of 2620.11 g/mol. Its IUPAC name is 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide.

Molecular Properties

Compound Name7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide
PubChem CID159411056
Molecular FormulaC146H148FN11O26S4
Molecular Weight2620.11 g/mol
Exact Mass2617.95
IUPAC Name7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide
SMILESCCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)C(=O)C(C(=O)CCc1ccc3c(c1)OCO3)=CC2.CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)C(=O)C(C(=O)CC(C)c2ccc4c(c2)OCCO4)=CC3)c1.CCOc1ccccc1N1CCN(C(=O)C2=CCc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3C2=O)CC1.CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(CCCN1CCOCC1)C1=CCc2ccc(S(=O)(=O)Nc3ccccc3F)cc2C1=O
InChIInChI=1S/C33H36N4O3.C30H31N3O5S.C30H29NO7S.C29H27NO6S.C24H25FN2O5S/c1-3-35-23-28(33(39)37-18-16-36(17-19-37)30-10-6-7-11-31(30)40-2)32(38)27-20-24(12-13-29(27)35)21-34-15-14-25-8-4-5-9-26(25)22-34;1-3-38-28-10-5-4-9-27(28)32-15-17-33(18-16-32)30(35)25-14-12-22-11-13-24(20-26(22)29(25)34)39(36,37)31-23-8-6-7-21(2)19-23;1-3-36-23-6-4-5-22(17-23)31-39(34,35)24-10-7-20-8-11-25(30(33)26(20)18-24)27(32)15-19(2)21-9-12-28-29(16-21)38-14-13-37-28;1-3-30(22-6-4-5-19(2)15-22)37(33,34)23-11-9-21-10-12-24(29(32)25(21)17-23)26(31)13-7-20-8-14-27-28(16-20)36-18-35-27;25-21-4-1-2-5-22(21)26-33(30,31)18-9-7-17-8-10-19(24(29)20(17)16-18)23(28)6-3-11-27-12-14-32-15-13-27/h4-13,20,23H,3,14-19,21-22H2,1-2H3;4-11,13-14,19-20,31H,3,12,15-18H2,1-2H3;4-7,9-12,16-19,31H,3,8,13-15H2,1-2H3;4-6,8-9,11-12,14-17H,3,7,10,13,18H2,1-2H3;1-2,4-5,7,9-10,16,26H,3,6,8,11-15H2
InChIKeyLOOUQKIBYDWAHG-UHFFFAOYSA-N
XLogP21.62
TPSA444.80 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002620.11
LogP ≤ 521.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide?
The IUPAC name of 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide (CID 159411056) is 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide.
What is the SMILES notation for 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide?
The canonical SMILES for 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide is CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2c(c1)C(=O)C(C(=O)CCc1ccc3c(c1)OCO3)=CC2.CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)C(=O)C(C(=O)CC(C)c2ccc4c(c2)OCCO4)=CC3)c1.CCOc1ccccc1N1CCN(C(=O)C2=CCc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3C2=O)CC1.CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc(CN3CCc4ccccc4C3)ccc21.O=C(CCCN1CCOCC1)C1=CCc2ccc(S(=O)(=O)Nc3ccccc3F)cc2C1=O.
What is the InChIKey of 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide?
The InChIKey is LOOUQKIBYDWAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3.C30H31N3O5S.C30H29NO7S.C29H27NO6S.C24H25FN2O5S/c1-3-35-23-28(33(39)37-18-16-36(17-19-37)30-10-6-7-11-31(30)40-2)32(38)27-20-24(12-13-29(27)35)21-34-15-14-25-8-4-5-9-26(25)22-34;1-3-38-28-10-5-4-9-27(28)32-15-17-33(18-16-32)30(35)25-14-12-22-11-13-24(20-26(22)29(25)34)39(36,37)31-23-8-6-7-21(2)19-23;1-3-36-23-6-4-5-22(17-23)31-39(34,35)24-10-7-20-8-11-25(30(33)26(20)18-24)27(32)15-19(2)21-9-12-28-29(16-21)38-14-13-37-28;1-3-30(22-6-4-5-19(2)15-22)37(33,34)23-11-9-21-10-12-24(29(32)25(21)17-23)26(31)13-7-20-8-14-27-28(16-20)36-18-35-27;25-21-4-1-2-5-22(21)26-33(30,31)18-9-7-17-8-10-19(24(29)20(17)16-18)23(28)6-3-11-27-12-14-32-15-13-27/h4-13,20,23H,3,14-19,21-22H2,1-2H3;4-11,13-14,19-20,31H,3,12,15-18H2,1-2H3;4-7,9-12,16-19,31H,3,8,13-15H2,1-2H3;4-6,8-9,11-12,14-17H,3,7,10,13,18H2,1-2H3;1-2,4-5,7,9-10,16,26H,3,6,8,11-15H2.
What are the key properties of 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide?
7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide has a molecular weight of 2620.11 g/mol, XLogP of 21.62, 38 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-ethyl-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoyl]-N-(3-ethoxyphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]quinolin-4-one;7-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)-8-oxo-5H-naphthalene-2-sulfonamide;N-(2-fluorophenyl)-7-(4-morpholin-4-ylbutanoyl)-8-oxo-5H-naphthalene-2-sulfonamide is sourced from PubChem (CID 159411056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).