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

C31H41ClF2N4O4S — CID 121378016

IUPAC(2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
SMILESNC(=O)[C@@H](NC1CC(F)(F)CC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C31H41ClF2N4O4S/c32-24-9-6-21(7-10-24)28(22-12-16-42-17-13-22)29(30(35)39)37-27-19-31(33,34)18-23(27)8-11-25-20-36-14-15-38(25)43(40,41)26-4-2-1-3-5-26/h1-7,9-10,22-23,25,27-29,36-37H,8,11-20H2,(H2,35,39)/t23?,25-,27?,28+,29-/m0/s1
InChIKeyOFBTWJFFCKZNNG-QQTJPNSCSA-N
MW639.21 g/mol
LogP4.15
Rot. Bonds11

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

(2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide (PubChem CID 121378016) has the molecular formula C31H41ClF2N4O4S and a molecular weight of 639.21 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
PubChem CID121378016
Molecular FormulaC31H41ClF2N4O4S
Molecular Weight639.21 g/mol
Exact Mass638.25
IUPAC Name(2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
SMILESNC(=O)[C@@H](NC1CC(F)(F)CC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C31H41ClF2N4O4S/c32-24-9-6-21(7-10-24)28(22-12-16-42-17-13-22)29(30(35)39)37-27-19-31(33,34)18-23(27)8-11-25-20-36-14-15-38(25)43(40,41)26-4-2-1-3-5-26/h1-7,9-10,22-23,25,27-29,36-37H,8,11-20H2,(H2,35,39)/t23?,25-,27?,28+,29-/m0/s1
InChIKeyOFBTWJFFCKZNNG-QQTJPNSCSA-N
XLogP4.15
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.21
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide (CID 121378016) is (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide is NC(=O)[C@@H](NC1CC(F)(F)CC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@H](c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?
The InChIKey is OFBTWJFFCKZNNG-QQTJPNSCSA-N. The full InChI is InChI=1S/C31H41ClF2N4O4S/c32-24-9-6-21(7-10-24)28(22-12-16-42-17-13-22)29(30(35)39)37-27-19-31(33,34)18-23(27)8-11-25-20-36-14-15-38(25)43(40,41)26-4-2-1-3-5-26/h1-7,9-10,22-23,25,27-29,36-37H,8,11-20H2,(H2,35,39)/t23?,25-,27?,28+,29-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide?
(2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide has a molecular weight of 639.21 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-4,4-difluorocyclopentyl]amino]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 121378016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).