3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide

C49H47FN4O10S2 — CID 87938249

IUPAC3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2cccc(CNC(=O)c3cc4cc(O)ccc4cc3O)c2)CC1.O=C(NCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C25H21FN2O5S.C24H26N2O5S/c26-19-4-9-22(10-5-19)34(32,33)28-20-6-1-16(2-7-20)11-12-27-25(31)23-14-18-13-21(29)8-3-17(18)15-24(23)30;1-16-7-9-26(10-8-16)32(30,31)21-4-2-3-17(11-21)15-25-24(29)22-13-19-12-20(27)6-5-18(19)14-23(22)28/h1-10,13-15,28-30H,11-12H2,(H,27,31);2-6,11-14,16,27-28H,7-10,15H2,1H3,(H,25,29)
InChIKeyVSJGYCSXXAWHPX-UHFFFAOYSA-N
MW935.06 g/mol
LogP7.76
Rot. Bonds12

About 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide

3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide (PubChem CID 87938249) has the molecular formula C49H47FN4O10S2 and a molecular weight of 935.06 g/mol. Its IUPAC name is 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide
PubChem CID87938249
Molecular FormulaC49H47FN4O10S2
Molecular Weight935.06 g/mol
Exact Mass934.27
IUPAC Name3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide
SMILESCC1CCN(S(=O)(=O)c2cccc(CNC(=O)c3cc4cc(O)ccc4cc3O)c2)CC1.O=C(NCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cc2cc(O)ccc2cc1O
InChIInChI=1S/C25H21FN2O5S.C24H26N2O5S/c26-19-4-9-22(10-5-19)34(32,33)28-20-6-1-16(2-7-20)11-12-27-25(31)23-14-18-13-21(29)8-3-17(18)15-24(23)30;1-16-7-9-26(10-8-16)32(30,31)21-4-2-3-17(11-21)15-25-24(29)22-13-19-12-20(27)6-5-18(19)14-23(22)28/h1-10,13-15,28-30H,11-12H2,(H,27,31);2-6,11-14,16,27-28H,7-10,15H2,1H3,(H,25,29)
InChIKeyVSJGYCSXXAWHPX-UHFFFAOYSA-N
XLogP7.76
TPSA222.67 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.06
LogP ≤ 57.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide with MolForge

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Related Compounds

3,7-dihydroxy-N-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
CID 18444312
3,7-dihydroxy-N-[2-[4-[(4-nitrophenyl)sulfonylamino]phenyl]ethyl]naphthalene-2-carboxamide
CID 18444315
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methoxy-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43882728
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-propylbenzenesulfonamide
CID 19684397
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 15995487
2-chloro-N-[(4-methylphenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28591343
N-[2-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 9164370
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 53285618
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 9402832
N-[(3-fluorophenyl)methyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 53281859
N-[(3-fluorophenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281764

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide?
The IUPAC name of 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide (CID 87938249) is 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide?
The canonical SMILES for 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide is CC1CCN(S(=O)(=O)c2cccc(CNC(=O)c3cc4cc(O)ccc4cc3O)c2)CC1.O=C(NCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cc2cc(O)ccc2cc1O.
What is the InChIKey of 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide?
The InChIKey is VSJGYCSXXAWHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O5S.C24H26N2O5S/c26-19-4-9-22(10-5-19)34(32,33)28-20-6-1-16(2-7-20)11-12-27-25(31)23-14-18-13-21(29)8-3-17(18)15-24(23)30;1-16-7-9-26(10-8-16)32(30,31)21-4-2-3-17(11-21)15-25-24(29)22-13-19-12-20(27)6-5-18(19)14-23(22)28/h1-10,13-15,28-30H,11-12H2,(H,27,31);2-6,11-14,16,27-28H,7-10,15H2,1H3,(H,25,29).
What are the key properties of 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide?
3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide has a molecular weight of 935.06 g/mol, XLogP of 7.76, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-N-[[3-(4-methylpiperidin-1-yl)sulfonylphenyl]methyl]naphthalene-2-carboxamide;N-[2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethyl]-3,7-dihydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 87938249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).