N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C19H22N2O4S2 — CID 71810410

About N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 71810410) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 71810410
• Molecular Formula: C19H22N2O4S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.10
• IUPAC Name: N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: COC(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccc(C)s1
• InChI: InChI=1S/C19H22N2O4S2/c1-12-3-5-17(26-12)16(25-2)11-20-27(23,24)15-9-13-4-6-18(22)21-8-7-14(10-15)19(13)21/h3,5,9-10,16,20H,4,6-8,11H2,1-2H3
• InChIKey: MLDTZQXNIKSCFY-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 71810410) is N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COC(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)c1ccc(C)s1.

What is the InChIKey of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is MLDTZQXNIKSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-12-3-5-17(26-12)16(25-2)11-20-27(23,24)15-9-13-4-6-18(22)21-8-7-14(10-15)19(13)21/h3,5,9-10,16,20H,4,6-8,11H2,1-2H3.

What are the key properties of N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 406.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 71810410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).