(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide

C17H25ClN4O4S — CID 9493597

IUPAC(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCC(C)NC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4O4S/c1-12(2)19-17(24)20-16(23)13(3)21-7-9-22(10-8-21)27(25,26)15-6-4-5-14(18)11-15/h4-6,11-13H,7-10H2,1-3H3,(H2,19,20,23,24)/t13-/m0/s1
InChIKeyGEATZBPFWYSJMN-ZDUSSCGKSA-N
MW416.93 g/mol
LogP1.27
Rot. Bonds5

About (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide

(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide (PubChem CID 9493597) has the molecular formula C17H25ClN4O4S and a molecular weight of 416.93 g/mol. Its IUPAC name is (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
PubChem CID9493597
Molecular FormulaC17H25ClN4O4S
Molecular Weight416.93 g/mol
Exact Mass416.13
IUPAC Name(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCC(C)NC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4O4S/c1-12(2)19-17(24)20-16(23)13(3)21-7-9-22(10-8-21)27(25,26)15-6-4-5-14(18)11-15/h4-6,11-13H,7-10H2,1-3H3,(H2,19,20,23,24)/t13-/m0/s1
InChIKeyGEATZBPFWYSJMN-ZDUSSCGKSA-N
XLogP1.27
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 55354584
N-benzhydryl-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 71903436
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopentylpropanamide
CID 8512767
(2R)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066636
(2S)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066635
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757891
2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylpropanamide
CID 60516391
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide
CID 9493537
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97095808
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97095806
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 9113402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide (CID 9493597) is (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide is CC(C)NC(=O)NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
The InChIKey is GEATZBPFWYSJMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25ClN4O4S/c1-12(2)19-17(24)20-16(23)13(3)21-7-9-22(10-8-21)27(25,26)15-6-4-5-14(18)11-15/h4-6,11-13H,7-10H2,1-3H3,(H2,19,20,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide?
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide has a molecular weight of 416.93 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)propanamide is sourced from PubChem (CID 9493597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).