1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine

C18H25ClN4O2S — CID 71783873

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine
SMILESCc1cc(C)n(CCN2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)n1
InChIInChI=1S/C18H25ClN4O2S/c1-14-13-15(2)23(20-14)12-9-21-7-10-22(11-8-21)26(24,25)18-6-4-5-17(19)16(18)3/h4-6,13H,7-12H2,1-3H3
InChIKeyPQKRUUJMAJLJTL-UHFFFAOYSA-N
MW396.94 g/mol
LogP2.47
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine

1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine (PubChem CID 71783873) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine
PubChem CID71783873
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine
SMILESCc1cc(C)n(CCN2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)n1
InChIInChI=1S/C18H25ClN4O2S/c1-14-13-15(2)23(20-14)12-9-21-7-10-22(11-8-21)26(24,25)18-6-4-5-17(19)16(18)3/h4-6,13H,7-12H2,1-3H3
InChIKeyPQKRUUJMAJLJTL-UHFFFAOYSA-N
XLogP2.47
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US9156811, Ddd88644
CID 58561380
1-(2-chloro-4-fluorobenzyl)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 6465363
1-[(4-chlorophenyl)sulfonyl]-4-[2-methyl-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]piperazine
CID 6499853
3-chloro-2-methyl-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]benzenesulfonamide
CID 118512841
US9156811, Ddd99823
CID 58561360
4-(4-Chlorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550442
4-(4-Chloro-3-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72550886
4-(4-Chloro-2-fluorobenzyl)-4-fluoro-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551106
4-(4-Chloro-2-fluorobenzyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine
CID 72551107
4-(4-Chloro-2-fluorobenzylidene)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidine
CID 86580704
2-(4-Chlorophenyl)-2-(1-((1,3,5-trimethyl-1H-pyrazol-4-yl) sulfonyl)piperidin-4-ylidene)acetonitrile
CID 86580707
US9156811, Ddd90058
CID 117905415

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine (CID 71783873) is 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine is Cc1cc(C)n(CCN2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
The InChIKey is PQKRUUJMAJLJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S/c1-14-13-15(2)23(20-14)12-9-21-7-10-22(11-8-21)26(24,25)18-6-4-5-17(19)16(18)3/h4-6,13H,7-12H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine?
1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine has a molecular weight of 396.94 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 71783873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).