[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

C15H18ClN5O3S — CID 142382086

IUPAC[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H](C)N1C(=O)c1cn[nH]n1
InChIInChI=1S/C15H18ClN5O3S/c1-10-8-20(25(23,24)14-6-4-3-5-12(14)16)9-11(2)21(10)15(22)13-7-17-19-18-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t10-,11+
InChIKeySBIANEACZVCODN-PHIMTYICSA-N
MW383.86 g/mol
LogP1.38
Rot. Bonds3

About [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone

[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (PubChem CID 142382086) has the molecular formula C15H18ClN5O3S and a molecular weight of 383.86 g/mol. Its IUPAC name is [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
PubChem CID142382086
Molecular FormulaC15H18ClN5O3S
Molecular Weight383.86 g/mol
Exact Mass383.08
IUPAC Name[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H](C)N1C(=O)c1cn[nH]n1
InChIInChI=1S/C15H18ClN5O3S/c1-10-8-20(25(23,24)14-6-4-3-5-12(14)16)9-11(2)21(10)15(22)13-7-17-19-18-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t10-,11+
InChIKeySBIANEACZVCODN-PHIMTYICSA-N
XLogP1.38
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,6R)-4-(3,5-dichlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 135150830
4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259778
3-[4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290579
[(1S,2R,6S,7R)-4-(3,5-dichlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-10-yl]-(2H-triazol-4-yl)methanone
CID 135150585
(3aR,6aS)-5-(2-chlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042402
(1R,2S,6R,7S)-4-(2-chlorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decane;hydrochloride
CID 161309919
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
[(1S,2S,6R,7R)-10-(2-chloro-6-methylphenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone
CID 135150563
[4-(2-chlorophenyl)piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 112729784
4-(2-chlorophenyl)sulfonyl-2,5-dimethylmorpholine
CID 46596057
3-(chloromethyl)-1-(2-chlorophenyl)sulfonylpyrrolidine
CID 63400465
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26757204

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The IUPAC name of [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone (CID 142382086) is [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone.
What is the SMILES notation for [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The canonical SMILES for [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is C[C@@H]1CN(S(=O)(=O)c2ccccc2Cl)C[C@H](C)N1C(=O)c1cn[nH]n1.
What is the InChIKey of [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
The InChIKey is SBIANEACZVCODN-PHIMTYICSA-N. The full InChI is InChI=1S/C15H18ClN5O3S/c1-10-8-20(25(23,24)14-6-4-3-5-12(14)16)9-11(2)21(10)15(22)13-7-17-19-18-13/h3-7,10-11H,8-9H2,1-2H3,(H,17,18,19)/t10-,11+.
What are the key properties of [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone?
[(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone has a molecular weight of 383.86 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 142382086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).