1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

C15H17Cl2N5O3S — CID 112816166

IUPAC1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)n1cncn1
InChIInChI=1S/C15H17Cl2N5O3S/c1-11(22-10-18-9-19-22)15(23)20-4-6-21(7-5-20)26(24,25)14-8-12(16)2-3-13(14)17/h2-3,8-11H,4-7H2,1H3
InChIKeyFOXCDPUSHXRUCE-UHFFFAOYSA-N
MW418.31 g/mol
LogP1.68
Rot. Bonds4

About 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one

1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 112816166) has the molecular formula C15H17Cl2N5O3S and a molecular weight of 418.31 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID112816166
Molecular FormulaC15H17Cl2N5O3S
Molecular Weight418.31 g/mol
Exact Mass417.04
IUPAC Name1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)n1cncn1
InChIInChI=1S/C15H17Cl2N5O3S/c1-11(22-10-18-9-19-22)15(23)20-4-6-21(7-5-20)26(24,25)14-8-12(16)2-3-13(14)17/h2-3,8-11H,4-7H2,1H3
InChIKeyFOXCDPUSHXRUCE-UHFFFAOYSA-N
XLogP1.68
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 37000156
(2S)-2-amino-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265676
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 34950568
(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94044390
N-[(2R)-1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 38168403
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630724
(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496684
(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 7445064
1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 62046983
(2R)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8748361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one (CID 112816166) is 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)n1cncn1.
What is the InChIKey of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is FOXCDPUSHXRUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5O3S/c1-11(22-10-18-9-19-22)15(23)20-4-6-21(7-5-20)26(24,25)14-8-12(16)2-3-13(14)17/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one?
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 418.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 112816166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).