2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide

C30H38ClN3O3S — CID 4217557

About 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide

2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (PubChem CID 4217557) has the molecular formula C30H38ClN3O3S and a molecular weight of 556.17 g/mol. Its IUPAC name is 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
• PubChem CID: 4217557
• Molecular Formula: C30H38ClN3O3S
• Molecular Weight: 556.17 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H38ClN3O3S/c1-3-24(2)34(38(36,37)28-17-8-5-9-18-28)23-30(35)33(26-14-6-4-7-15-26)22-27-16-12-20-32(27)21-25-13-10-11-19-29(25)31/h5,8-13,16-20,24,26H,3-4,6-7,14-15,21-23H2,1-2H3
• InChIKey: BFCYAZPXSBTYRY-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 62.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.17
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

The IUPAC name of 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (CID 4217557) is 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.

What is the SMILES notation for 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

The canonical SMILES for 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is CCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

The InChIKey is BFCYAZPXSBTYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3S/c1-3-24(2)34(38(36,37)28-17-8-5-9-18-28)23-30(35)33(26-14-6-4-7-15-26)22-27-16-12-20-32(27)21-25-13-10-11-19-29(25)31/h5,8-13,16-20,24,26H,3-4,6-7,14-15,21-23H2,1-2H3.

What are the key properties of 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?

2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide has a molecular weight of 556.17 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is sourced from PubChem (CID 4217557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).