(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C20H22N2O4S — CID 7384584

IUPAC(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2
InChIInChI=1S/C20H22N2O4S/c1-13-17-11-16(10-14-7-5-9-22(19(14)17)20(13)23)27(24,25)21-12-15-6-3-4-8-18(15)26-2/h3-4,6,8,10-11,13,21H,5,7,9,12H2,1-2H3/t13-/m1/s1
InChIKeyHRJLCLVYOYQMPB-CYBMUJFWSA-N
MW386.47 g/mol
LogP2.57
Rot. Bonds5

About (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7384584) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7384584
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2
InChIInChI=1S/C20H22N2O4S/c1-13-17-11-16(10-14-7-5-9-22(19(14)17)20(13)23)27(24,25)21-12-15-6-3-4-8-18(15)26-2/h3-4,6,8,10-11,13,21H,5,7,9,12H2,1-2H3/t13-/m1/s1
InChIKeyHRJLCLVYOYQMPB-CYBMUJFWSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(2-methoxyphenyl)methyl]-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

(3R)-N-[(3-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526842
N-[(4-chlorophenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584718
(3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526849
(3S)-3-methyl-2-oxo-N-propyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526715
N-[(2-methoxyphenyl)methyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide
CID 51468135
N-[(2-methoxyphenyl)methyl]-N'-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
CID 16823241
(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
(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
3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 18578020
(3R)-N-[(2S)-butan-2-yl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526762
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of (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) is (3R)-N-[(2-methoxyphenyl)methyl]-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 (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COc1ccccc1CNS(=O)(=O)c1cc2c3c(c1)[C@@H](C)C(=O)N3CCC2.
What is the InChIKey of (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is HRJLCLVYOYQMPB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-13-17-11-16(10-14-7-5-9-22(19(14)17)20(13)23)27(24,25)21-12-15-6-3-4-8-18(15)26-2/h3-4,6,8,10-11,13,21H,5,7,9,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
(3R)-N-[(2-methoxyphenyl)methyl]-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 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7384584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).