(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C33H37ClF3N3O4S — CID 100536906

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100536906) has the molecular formula C33H37ClF3N3O4S and a molecular weight of 664.19 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100536906
• Molecular Formula: C33H37ClF3N3O4S
• Molecular Weight: 664.19 g/mol
• Exact Mass: 663.21
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H37ClF3N3O4S/c1-3-29(32(42)38-26-13-6-4-7-14-26)39(21-24-12-10-11-23(2)19-24)31(41)22-40(45(43,44)27-15-8-5-9-16-27)30-20-25(33(35,36)37)17-18-28(30)34/h5,8-12,15-20,26,29H,3-4,6-7,13-14,21-22H2,1-2H3,(H,38,42)/t29-/m1/s1
• InChIKey: WQGSNISFCCSTKZ-GDLZYMKVSA-N
• XLogP: 7.12
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.19
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100536906) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?

The InChIKey is WQGSNISFCCSTKZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H37ClF3N3O4S/c1-3-29(32(42)38-26-13-6-4-7-14-26)39(21-24-12-10-11-23(2)19-24)31(41)22-40(45(43,44)27-15-8-5-9-16-27)30-20-25(33(35,36)37)17-18-28(30)34/h5,8-12,15-20,26,29H,3-4,6-7,13-14,21-22H2,1-2H3,(H,38,42)/t29-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 664.19 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100536906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).