(3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide

C56H58N2O8S2 — CID 5314739

IUPAC(3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide
SMILESCOC1=C2C(C3C(=O)C1C(c1ccc(C)cc1)C3C)[C@@H](C)[C@H](c1ccc(C)cc1)N2S(=O)(=O)c1ccccc1.COc1cc2c(cc1NS(=O)(=O)c1ccccc1)[C@H](C)[C@@H](c1ccc(C)cc1)O2
InChIInChI=1S/C33H35NO4S.C23H23NO4S/c1-19-11-15-23(16-12-19)26-21(3)28-27-22(4)30(24-17-13-20(2)14-18-24)34(31(27)33(38-5)29(26)32(28)35)39(36,37)25-9-7-6-8-10-25;1-15-9-11-17(12-10-15)23-16(2)19-13-20(22(27-3)14-21(19)28-23)24-29(25,26)18-7-5-4-6-8-18/h6-18,21-22,26-30H,1-5H3;4-14,16,23-24H,1-3H3/t21?,22-,26?,27?,28?,29?,30-;16-,23-/m10/s1
InChIKeyIAEVTJBQNIBBAO-VWNWDSGTSA-N
MW951.22 g/mol
LogP11.45
Rot. Bonds10

About (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide

(3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide (PubChem CID 5314739) has the molecular formula C56H58N2O8S2 and a molecular weight of 951.22 g/mol. Its IUPAC name is (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name(3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide
PubChem CID5314739
Molecular FormulaC56H58N2O8S2
Molecular Weight951.22 g/mol
Exact Mass950.36
IUPAC Name(3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide
SMILESCOC1=C2C(C3C(=O)C1C(c1ccc(C)cc1)C3C)[C@@H](C)[C@H](c1ccc(C)cc1)N2S(=O)(=O)c1ccccc1.COc1cc2c(cc1NS(=O)(=O)c1ccccc1)[C@H](C)[C@@H](c1ccc(C)cc1)O2
InChIInChI=1S/C33H35NO4S.C23H23NO4S/c1-19-11-15-23(16-12-19)26-21(3)28-27-22(4)30(24-17-13-20(2)14-18-24)34(31(27)33(38-5)29(26)32(28)35)39(36,37)25-9-7-6-8-10-25;1-15-9-11-17(12-10-15)23-16(2)19-13-20(22(27-3)14-21(19)28-23)24-29(25,26)18-7-5-4-6-8-18/h6-18,21-22,26-30H,1-5H3;4-14,16,23-24H,1-3H3/t21?,22-,26?,27?,28?,29?,30-;16-,23-/m10/s1
InChIKeyIAEVTJBQNIBBAO-VWNWDSGTSA-N
XLogP11.45
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.22
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one
CID 5314185
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-(2-amino-4,5-dimethoxyphenyl)benzenesulfonamide
CID 43550840
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 710996
N-[2,5-dimethoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]benzenecarbothioamide
CID 10718059
(2S,3S)-1-(benzenesulfonyl)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydroindol-5-ol
CID 10670062
2-methoxy-6-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 122220864
N-(2-methoxy-5-piperidin-1-ylphenyl)benzenesulfonamide
CID 110359707
N-[2-methoxy-4-[[3-methoxy-4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 1101866
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
(2R,3S)-4,6-dimethoxy-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydroindole
CID 102385769

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide?
The IUPAC name of (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide (CID 5314739) is (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide.
What is the SMILES notation for (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide?
The canonical SMILES for (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide is COC1=C2C(C3C(=O)C1C(c1ccc(C)cc1)C3C)[C@@H](C)[C@H](c1ccc(C)cc1)N2S(=O)(=O)c1ccccc1.COc1cc2c(cc1NS(=O)(=O)c1ccccc1)[C@H](C)[C@@H](c1ccc(C)cc1)O2.
What is the InChIKey of (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide?
The InChIKey is IAEVTJBQNIBBAO-VWNWDSGTSA-N. The full InChI is InChI=1S/C33H35NO4S.C23H23NO4S/c1-19-11-15-23(16-12-19)26-21(3)28-27-22(4)30(24-17-13-20(2)14-18-24)34(31(27)33(38-5)29(26)32(28)35)39(36,37)25-9-7-6-8-10-25;1-15-9-11-17(12-10-15)23-16(2)19-13-20(22(27-3)14-21(19)28-23)24-29(25,26)18-7-5-4-6-8-18/h6-18,21-22,26-30H,1-5H3;4-14,16,23-24H,1-3H3/t21?,22-,26?,27?,28?,29?,30-;16-,23-/m10/s1.
What are the key properties of (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide?
(3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide has a molecular weight of 951.22 g/mol, XLogP of 11.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide is sourced from PubChem (CID 5314739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).