4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

C27H35Cl2N3O4S — CID 100506109

About 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (PubChem CID 100506109) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• PubChem CID: 100506109
• Molecular Formula: C27H35Cl2N3O4S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 567.17
• IUPAC Name: 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• SMILES: C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H35Cl2N3O4S/c1-20(27(34)30-21-11-5-3-6-12-21)32(19-23-24(28)15-9-16-25(23)29)26(33)17-10-18-31(2)37(35,36)22-13-7-4-8-14-22/h4,7-9,13-16,20-21H,3,5-6,10-12,17-19H2,1-2H3,(H,30,34)/t20-/m1/s1
• InChIKey: TWMDJGHGJONWMO-HXUWFJFHSA-N
• XLogP: 5.26
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (CID 100506109) is 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The InChIKey is TWMDJGHGJONWMO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-20(27(34)30-21-11-5-3-6-12-21)32(19-23-24(28)15-9-16-25(23)29)26(33)17-10-18-31(2)37(35,36)22-13-7-4-8-14-22/h4,7-9,13-16,20-21H,3,5-6,10-12,17-19H2,1-2H3,(H,30,34)/t20-/m1/s1.

What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide has a molecular weight of 568.57 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 100506109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).