4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide

C27H31ClN2O4S — CID 133186397

About 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide

4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide (PubChem CID 133186397) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
• PubChem CID: 133186397
• Molecular Formula: C27H31ClN2O4S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.17
• IUPAC Name: 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide
• SMILES: COc1cc(C)c(C(C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1C(C)C
• InChI: InChI=1S/C27H31ClN2O4S/c1-17(2)24-16-25(18(3)15-26(24)34-6)19(4)29-27(31)20-7-11-22(12-8-20)30(5)35(32,33)23-13-9-21(28)10-14-23/h7-17,19H,1-6H3,(H,29,31)
• InChIKey: LPLFGOGMPWTTIX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide (CID 133186397) is 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide is COc1cc(C)c(C(C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1C(C)C.

What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

The InChIKey is LPLFGOGMPWTTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S/c1-17(2)24-16-25(18(3)15-26(24)34-6)19(4)29-27(31)20-7-11-22(12-8-20)30(5)35(32,33)23-13-9-21(28)10-14-23/h7-17,19H,1-6H3,(H,29,31).

What are the key properties of 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide?

4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide has a molecular weight of 515.08 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 133186397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).