(2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide

C32H43ClF2N4O3S — CID 144781654

About (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide

(2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide (PubChem CID 144781654) has the molecular formula C32H43ClF2N4O3S and a molecular weight of 637.24 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide
• PubChem CID: 144781654
• Molecular Formula: C32H43ClF2N4O3S
• Molecular Weight: 637.24 g/mol
• Exact Mass: 636.27
• IUPAC Name: (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide
• SMILES: N[C@H](C(=O)NC1CC(F)(F)CC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](c1ccc(Cl)cc1)C1CCCCC1
• InChI: InChI=1S/C32H43ClF2N4O3S/c33-25-14-11-23(12-15-25)29(22-7-3-1-4-8-22)30(36)31(40)38-28-20-32(34,35)19-24(28)13-16-26-21-37-17-18-39(26)43(41,42)27-9-5-2-6-10-27/h2,5-6,9-12,14-15,22,24,26,28-30,37H,1,3-4,7-8,13,16-21,36H2,(H,38,40)/t24?,26-,28?,29-,30-/m0/s1
• InChIKey: FLVRGOXSLIMFDM-BULLMPOISA-N
• XLogP: 5.30
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.24
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide?

The IUPAC name of (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide (CID 144781654) is (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide.

What is the SMILES notation for (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide?

The canonical SMILES for (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide is N[C@H](C(=O)NC1CC(F)(F)CC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](c1ccc(Cl)cc1)C1CCCCC1.

What is the InChIKey of (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide?

The InChIKey is FLVRGOXSLIMFDM-BULLMPOISA-N. The full InChI is InChI=1S/C32H43ClF2N4O3S/c33-25-14-11-23(12-15-25)29(22-7-3-1-4-8-22)30(36)31(40)38-28-20-32(34,35)19-24(28)13-16-26-21-37-17-18-39(26)43(41,42)27-9-5-2-6-10-27/h2,5-6,9-12,14-15,22,24,26,28-30,37H,1,3-4,7-8,13,16-21,36H2,(H,38,40)/t24?,26-,28?,29-,30-/m0/s1.

What are the key properties of (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide?

(2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide has a molecular weight of 637.24 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]-3-(4-chlorophenyl)-3-cyclohexylpropanamide is sourced from PubChem (CID 144781654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).