(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C34H39ClF3N3O5S — CID 100596119

About (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100596119) has the molecular formula C34H39ClF3N3O5S and a molecular weight of 694.22 g/mol. Its IUPAC name is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
• PubChem CID: 100596119
• Molecular Formula: C34H39ClF3N3O5S
• Molecular Weight: 694.22 g/mol
• Exact Mass: 693.23
• IUPAC Name: (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C34H39ClF3N3O5S/c1-4-31(33(43)39-25-8-6-5-7-9-25)40(21-24-12-15-27(46-3)16-13-24)32(42)22-41(47(44,45)28-17-10-23(2)11-18-28)26-14-19-30(35)29(20-26)34(36,37)38/h10-20,25,31H,4-9,21-22H2,1-3H3,(H,39,43)/t31-/m0/s1
• InChIKey: BSNDLRXLWUCIBU-HKBQPEDESA-N
• XLogP: 7.13
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.22
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

The IUPAC name of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100596119) is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

The canonical SMILES for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

The InChIKey is BSNDLRXLWUCIBU-HKBQPEDESA-N. The full InChI is InChI=1S/C34H39ClF3N3O5S/c1-4-31(33(43)39-25-8-6-5-7-9-25)40(21-24-12-15-27(46-3)16-13-24)32(42)22-41(47(44,45)28-17-10-23(2)11-18-28)26-14-19-30(35)29(20-26)34(36,37)38/h10-20,25,31H,4-9,21-22H2,1-3H3,(H,39,43)/t31-/m0/s1.

What are the key properties of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?

(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 694.22 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100596119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).