(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one

C16H20ClN5O3S — CID 7335538

IUPAC(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESC[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1cncn1
InChIInChI=1S/C16H20ClN5O3S/c1-13(22-12-18-11-19-22)10-16(23)20-6-8-21(9-7-20)26(24,25)15-4-2-14(17)3-5-15/h2-5,11-13H,6-10H2,1H3/t13-/m1/s1
InChIKeyKPIAEEUOIQCJHX-CYBMUJFWSA-N
MW397.89 g/mol
LogP1.42
Rot. Bonds5

About (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one

(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 7335538) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID7335538
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
SMILESC[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1cncn1
InChIInChI=1S/C16H20ClN5O3S/c1-13(22-12-18-11-19-22)10-16(23)20-6-8-21(9-7-20)26(24,25)15-4-2-14(17)3-5-15/h2-5,11-13H,6-10H2,1H3/t13-/m1/s1
InChIKeyKPIAEEUOIQCJHX-CYBMUJFWSA-N
XLogP1.42
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 6489218
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 16958294
(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445064
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 27521360
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 112816166
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
3-methyl-5-oxo-5-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]pentanoic acid
CID 6469150

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one (CID 7335538) is (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one is C[C@H](CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)n1cncn1.
What is the InChIKey of (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is KPIAEEUOIQCJHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-13(22-12-18-11-19-22)10-16(23)20-6-8-21(9-7-20)26(24,25)15-4-2-14(17)3-5-15/h2-5,11-13H,6-10H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one?
(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 397.89 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 7335538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).