1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one

C18H24ClN5O3S — CID 16958294

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCc1nc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C18H24ClN5O3S/c1-13(24-15(3)20-14(2)21-24)12-18(25)22-8-10-23(11-9-22)28(26,27)17-6-4-16(19)5-7-17/h4-7,13H,8-12H2,1-3H3
InChIKeyOTTROCZTFFMZKH-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one (PubChem CID 16958294) has the molecular formula C18H24ClN5O3S and a molecular weight of 425.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
PubChem CID16958294
Molecular FormulaC18H24ClN5O3S
Molecular Weight425.94 g/mol
Exact Mass425.13
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCc1nc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C18H24ClN5O3S/c1-13(24-15(3)20-14(2)21-24)12-18(25)22-8-10-23(11-9-22)28(26,27)17-6-4-16(19)5-7-17/h4-7,13H,8-12H2,1-3H3
InChIKeyOTTROCZTFFMZKH-UHFFFAOYSA-N
XLogP2.03
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 27521360
(3S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 40840982
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]-2-methylpropan-1-one
CID 26202318
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 34182855
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 112781109
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
3-amino-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119680786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one (CID 16958294) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one is Cc1nc(C)n(C(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is OTTROCZTFFMZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O3S/c1-13(24-15(3)20-14(2)21-24)12-18(25)22-8-10-23(11-9-22)28(26,27)17-6-4-16(19)5-7-17/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 425.94 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 16958294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).