4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C20H21ClN2O3S2 — CID 16800242

About 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 16800242) has the molecular formula C20H21ClN2O3S2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• PubChem CID: 16800242
• Molecular Formula: C20H21ClN2O3S2
• Molecular Weight: 436.99 g/mol
• Exact Mass: 436.07
• IUPAC Name: 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
• SMILES: CC1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1
• InChI: InChI=1S/C20H21ClN2O3S2/c1-13-4-9-16-17(12-22)20(27-18(16)11-13)23-19(24)3-2-10-28(25,26)15-7-5-14(21)6-8-15/h5-8,13H,2-4,9-11H2,1H3,(H,23,24)
• InChIKey: MBYKGPGVIQOZCC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 87.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.99
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 16800242) is 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CC1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1.

What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

The InChIKey is MBYKGPGVIQOZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S2/c1-13-4-9-16-17(12-22)20(27-18(16)11-13)23-19(24)3-2-10-28(25,26)15-7-5-14(21)6-8-15/h5-8,13H,2-4,9-11H2,1H3,(H,23,24).

What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?

4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 436.99 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 16800242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).