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

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

(3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526849) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is (3S)-N-(3-methoxypropyl)-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-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID	7526849
Molecular Formula	C16H22N2O4S
Molecular Weight	338.43 g/mol
Exact Mass	338.13
IUPAC Name	(3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILES	COCCCNS(=O)(=O)c1cc2c3c(c1)[C@H](C)C(=O)N3CCC2
InChI	InChI=1S/C16H22N2O4S/c1-11-14-10-13(23(20,21)17-6-4-8-22-2)9-12-5-3-7-18(15(12)14)16(11)19/h9-11,17H,3-8H2,1-2H3/t11-/m0/s1
InChIKey	PBMFKUSIJHXOBV-NSHDSACASA-N
XLogP	1.40
TPSA	75.71 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.43
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methoxypropyl)-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-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526849) is (3S)-N-(3-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COCCCNS(=O)(=O)c1cc2c3c(c1)[C@H](C)C(=O)N3CCC2.

What is the InChIKey of (3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is PBMFKUSIJHXOBV-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-14-10-13(23(20,21)17-6-4-8-22-2)9-12-5-3-7-18(15(12)14)16(11)19/h9-11,17H,3-8H2,1-2H3/t11-/m0/s1.

What are the key properties of (3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

(3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 338.43 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-methoxypropyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).