1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

C130H140BrCl2N13O26S6 — CID 158882874

IUPAC1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESCC(C)CN(/C=C/C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.Cc1ccc2cc(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1.Cc1nn2cccnc2c1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2c1OCO2.O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=C(Br)c2ccccc2C1.O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=C(Cl)c2cc(Cl)ccc2C1
InChIInChI=1S/C25H32N2O4S.C23H24N2O4S.C21H21BrN2O4S.C21H20Cl2N2O4S.C20H22N4O4S.C20H21NO6S/c1-21(2)20-26(23-6-4-3-5-7-23)15-14-24(28)11-8-22-9-12-25(13-10-22)32(29,30)27-16-18-31-19-17-27;1-17-2-6-19-16-20(7-10-22(19)24-17)23(26)11-5-18-3-8-21(9-4-18)30(27,28)25-12-14-29-15-13-25;22-20-18-4-2-1-3-16(18)13-19(20)21(25)23-14-15-5-7-17(8-6-15)29(26,27)24-9-11-28-12-10-24;22-16-4-3-15-11-19(20(23)18(15)12-16)21(26)24-13-14-1-5-17(6-2-14)30(27,28)25-7-9-29-10-8-25;1-15-19(20-21-9-2-10-24(20)22-15)18(25)8-5-16-3-6-17(7-4-16)29(26,27)23-11-13-28-14-12-23;22-18(17-2-1-3-19-20(17)27-14-26-19)9-6-15-4-7-16(8-5-15)28(23,24)21-10-12-25-13-11-21/h3-7,9-10,12-15,21H,8,11,16-20H2,1-2H3;2-4,6-10,16H,5,11-15H2,1H3;1-8H,9-14H2,(H,23,25);1-6,12H,7-11,13H2,(H,24,26);2-4,6-7,9-10H,5,8,11-14H2,1H3;1-5,7-8H,6,9-14H2/b15-14+;;;;;
InChIKeyJDGCPCCNHYMVKM-HXTYYFCZSA-N
MW2643.83 g/mol
LogP17.26
Rot. Bonds38

About 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (PubChem CID 158882874) has the molecular formula C130H140BrCl2N13O26S6 and a molecular weight of 2643.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
PubChem CID158882874
Molecular FormulaC130H140BrCl2N13O26S6
Molecular Weight2643.83 g/mol
Exact Mass2639.69
IUPAC Name1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESCC(C)CN(/C=C/C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.Cc1ccc2cc(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1.Cc1nn2cccnc2c1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2c1OCO2.O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=C(Br)c2ccccc2C1.O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=C(Cl)c2cc(Cl)ccc2C1
InChIInChI=1S/C25H32N2O4S.C23H24N2O4S.C21H21BrN2O4S.C21H20Cl2N2O4S.C20H22N4O4S.C20H21NO6S/c1-21(2)20-26(23-6-4-3-5-7-23)15-14-24(28)11-8-22-9-12-25(13-10-22)32(29,30)27-16-18-31-19-17-27;1-17-2-6-19-16-20(7-10-22(19)24-17)23(26)11-5-18-3-8-21(9-4-18)30(27,28)25-12-14-29-15-13-25;22-20-18-4-2-1-3-16(18)13-19(20)21(25)23-14-15-5-7-17(8-6-15)29(26,27)24-9-11-28-12-10-24;22-16-4-3-15-11-19(20(23)18(15)12-16)21(26)24-13-14-1-5-17(6-2-14)30(27,28)25-7-9-29-10-8-25;1-15-19(20-21-9-2-10-24(20)22-15)18(25)8-5-16-3-6-17(7-4-16)29(26,27)23-11-13-28-14-12-23;22-18(17-2-1-3-19-20(17)27-14-26-19)9-6-15-4-7-16(8-5-15)28(23,24)21-10-12-25-13-11-21/h3-7,9-10,12-15,21H,8,11,16-20H2,1-2H3;2-4,6-10,16H,5,11-15H2,1H3;1-8H,9-14H2,(H,23,25);1-6,12H,7-11,13H2,(H,24,26);2-4,6-7,9-10H,5,8,11-14H2,1H3;1-5,7-8H,6,9-14H2/b15-14+;;;;;
InChIKeyJDGCPCCNHYMVKM-HXTYYFCZSA-N
XLogP17.26
TPSA470.92 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds38
Heavy Atoms178
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002643.83
LogP ≤ 517.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (CID 158882874) is 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is CC(C)CN(/C=C/C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.Cc1ccc2cc(C(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc2n1.Cc1nn2cccnc2c1C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1.O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc2c1OCO2.O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=C(Br)c2ccccc2C1.O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=C(Cl)c2cc(Cl)ccc2C1.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The InChIKey is JDGCPCCNHYMVKM-HXTYYFCZSA-N. The full InChI is InChI=1S/C25H32N2O4S.C23H24N2O4S.C21H21BrN2O4S.C21H20Cl2N2O4S.C20H22N4O4S.C20H21NO6S/c1-21(2)20-26(23-6-4-3-5-7-23)15-14-24(28)11-8-22-9-12-25(13-10-22)32(29,30)27-16-18-31-19-17-27;1-17-2-6-19-16-20(7-10-22(19)24-17)23(26)11-5-18-3-8-21(9-4-18)30(27,28)25-12-14-29-15-13-25;22-20-18-4-2-1-3-16(18)13-19(20)21(25)23-14-15-5-7-17(8-6-15)29(26,27)24-9-11-28-12-10-24;22-16-4-3-15-11-19(20(23)18(15)12-16)21(26)24-13-14-1-5-17(6-2-14)30(27,28)25-7-9-29-10-8-25;1-15-19(20-21-9-2-10-24(20)22-15)18(25)8-5-16-3-6-17(7-4-16)29(26,27)23-11-13-28-14-12-23;22-18(17-2-1-3-19-20(17)27-14-26-19)9-6-15-4-7-16(8-5-15)28(23,24)21-10-12-25-13-11-21/h3-7,9-10,12-15,21H,8,11,16-20H2,1-2H3;2-4,6-10,16H,5,11-15H2,1H3;1-8H,9-14H2,(H,23,25);1-6,12H,7-11,13H2,(H,24,26);2-4,6-7,9-10H,5,8,11-14H2,1H3;1-5,7-8H,6,9-14H2/b15-14+;;;;;.
What are the key properties of 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one has a molecular weight of 2643.83 g/mol, XLogP of 17.26, 38 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;3-bromo-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;3,5-dichloro-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1H-indene-2-carboxamide;(E)-1-[N-(2-methylpropyl)anilino]-5-(4-morpholin-4-ylsulfonylphenyl)pent-1-en-3-one;1-(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one;1-(2-methylquinolin-6-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 158882874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).