(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

C19H19ClN2O4S — CID 7526851

About (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

(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 (PubChem CID 7526851) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 7526851
• Molecular Formula: C19H19ClN2O4S
• Molecular Weight: 406.89 g/mol
• Exact Mass: 406.08
• IUPAC Name: (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
• SMILES: COc1ccc(NS(=O)(=O)c2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)cc1Cl
• InChI: InChI=1S/C19H19ClN2O4S/c1-11-15-10-14(8-12-4-3-7-22(18(12)15)19(11)23)27(24,25)21-13-5-6-17(26-2)16(20)9-13/h5-6,8-11,21H,3-4,7H2,1-2H3/t11-/m0/s1
• InChIKey: HJQRIPINTJWJDE-NSHDSACASA-N
• XLogP: 3.55
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.89
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc(NS(=O)(=O)c2cc3c4c(c2)[C@H](C)C(=O)N4CCC3)cc1Cl.

What is the InChIKey of (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?

The InChIKey is HJQRIPINTJWJDE-NSHDSACASA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-11-15-10-14(8-12-4-3-7-22(18(12)15)19(11)23)27(24,25)21-13-5-6-17(26-2)16(20)9-13/h5-6,8-11,21H,3-4,7H2,1-2H3/t11-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 406.89 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 7526851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).