(3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C20H22N2O4S — CID 7161352

IUPAC(3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1cc2c3c(c1)[C@H](C)C(=O)N3CCC2
InChIInChI=1S/C20H22N2O4S/c1-12-6-7-18(26-3)17(9-12)21-27(24,25)15-10-14-5-4-8-22-19(14)16(11-15)13(2)20(22)23/h6-7,9-11,13,21H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyHWLMZMLNBPHQIG-ZDUSSCGKSA-N
MW386.47 g/mol
LogP3.20
Rot. Bonds4

About (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

(3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7161352) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7161352
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccc(C)cc1NS(=O)(=O)c1cc2c3c(c1)[C@H](C)C(=O)N3CCC2
InChIInChI=1S/C20H22N2O4S/c1-12-6-7-18(26-3)17(9-12)21-27(24,25)15-10-14-5-4-8-22-19(14)16(11-15)13(2)20(22)23/h6-7,9-11,13,21H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyHWLMZMLNBPHQIG-ZDUSSCGKSA-N
XLogP3.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide with MolForge

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Related Compounds

2-methoxy-5-methyl-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 16823215
(3S)-N-(3-chloro-4-methoxyphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526851
(3R)-3-methyl-N-(2-methylphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161379
(3S)-N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161350
(3R)-N-(3,5-dimethylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7161351
3,4-dimethoxy-N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 16830297
(3R)-N-(5-chloro-2-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526917
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7384584
(3S)-N-(2,3-dichlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526859
N-(4-chlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584720
(3R)-N-(4-fluorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526812
(3R)-N-(4-bromophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 51467867

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7161352) is (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COc1ccc(C)cc1NS(=O)(=O)c1cc2c3c(c1)[C@H](C)C(=O)N3CCC2.
What is the InChIKey of (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is HWLMZMLNBPHQIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12-6-7-18(26-3)17(9-12)21-27(24,25)15-10-14-5-4-8-22-19(14)16(11-15)13(2)20(22)23/h6-7,9-11,13,21H,4-5,8H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
(3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 386.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxy-5-methylphenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7161352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).