N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C31H34F3N3O4S2 — CID 90787082

About N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 90787082) has the molecular formula C31H34F3N3O4S2 and a molecular weight of 633.76 g/mol. Its IUPAC name is N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 90787082
• Molecular Formula: C31H34F3N3O4S2
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.19
• IUPAC Name: N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NCc3ccccc3)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C31H34F3N3O4S2/c1-42-26-11-13-27(14-12-26)43(40,41)20-23-17-25(35-18-21-6-3-2-4-7-21)10-15-28(23)37-29(38)19-36-30(39)22-8-5-9-24(16-22)31(32,33)34/h2-9,11-14,16,23,25,28,35H,10,15,17-20H2,1H3,(H,36,39)(H,37,38)/t23-,25+,28+/m1/s1
• InChIKey: MDEMRDYRGASTCX-CRRLPVGBSA-N
• XLogP: 5.07
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 90787082) is N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NCc3ccccc3)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is MDEMRDYRGASTCX-CRRLPVGBSA-N. The full InChI is InChI=1S/C31H34F3N3O4S2/c1-42-26-11-13-27(14-12-26)43(40,41)20-23-17-25(35-18-21-6-3-2-4-7-21)10-15-28(23)37-29(38)19-36-30(39)22-8-5-9-24(16-22)31(32,33)34/h2-9,11-14,16,23,25,28,35H,10,15,17-20H2,1H3,(H,36,39)(H,37,38)/t23-,25+,28+/m1/s1.

What are the key properties of N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 633.76 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90787082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).