(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C16H20ClN5O3S — CID 7445064

IUPAC(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](Cn1cncn1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN5O3S/c1-13(10-21-12-18-11-19-21)16(23)20-6-8-22(9-7-20)26(24,25)15-4-2-14(17)3-5-15/h2-5,11-13H,6-10H2,1H3/t13-/m0/s1
InChIKeyPKONHWQLNBAISW-ZDUSSCGKSA-N
MW397.89 g/mol
LogP1.10
Rot. Bonds5

About (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 7445064) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID7445064
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESC[C@@H](Cn1cncn1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H20ClN5O3S/c1-13(10-21-12-18-11-19-21)16(23)20-6-8-22(9-7-20)26(24,25)15-4-2-14(17)3-5-15/h2-5,11-13H,6-10H2,1H3/t13-/m0/s1
InChIKeyPKONHWQLNBAISW-ZDUSSCGKSA-N
XLogP1.10
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 ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445057
(2R)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445061
(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538
1-(4-chlorophenyl)sulfonyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60518157
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 112816166
N-[(2R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9496043
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 6489218
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 27521360
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119678843
2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 131910716
(2S)-2-(4-chlorophenoxy)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2664094

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 7445064) is (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is C[C@@H](Cn1cncn1)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is PKONHWQLNBAISW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-13(10-21-12-18-11-19-21)16(23)20-6-8-22(9-7-20)26(24,25)15-4-2-14(17)3-5-15/h2-5,11-13H,6-10H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 397.89 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 7445064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).