(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide

C30H32Cl2F3N3O4S — CID 100598322

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide (PubChem CID 100598322) has the molecular formula C30H32Cl2F3N3O4S and a molecular weight of 658.57 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
• PubChem CID: 100598322
• Molecular Formula: C30H32Cl2F3N3O4S
• Molecular Weight: 658.57 g/mol
• Exact Mass: 657.14
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H32Cl2F3N3O4S/c1-4-16-36-29(40)27(5-2)37(18-24-25(31)10-7-11-26(24)32)28(39)19-38(22-9-6-8-21(17-22)30(33,34)35)43(41,42)23-14-12-20(3)13-15-23/h6-15,17,27H,4-5,16,18-19H2,1-3H3,(H,36,40)/t27-/m1/s1
• InChIKey: JFCOPWJLAHBEOZ-HHHXNRCGSA-N
• XLogP: 6.85
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide (CID 100598322) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

The InChIKey is JFCOPWJLAHBEOZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32Cl2F3N3O4S/c1-4-16-36-29(40)27(5-2)37(18-24-25(31)10-7-11-26(24)32)28(39)19-38(22-9-6-8-21(17-22)30(33,34)35)43(41,42)23-14-12-20(3)13-15-23/h6-15,17,27H,4-5,16,18-19H2,1-3H3,(H,36,40)/t27-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide has a molecular weight of 658.57 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100598322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).