1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine

C20H25ClN2O2S — CID 110657740

IUPAC1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CC(C)N(Cc3ccccc3)C(C)C2)cc1Cl
InChIInChI=1S/C20H25ClN2O2S/c1-15-9-10-19(11-20(15)21)26(24,25)22-12-16(2)23(17(3)13-22)14-18-7-5-4-6-8-18/h4-11,16-17H,12-14H2,1-3H3
InChIKeyHNBQGIHDLDUAGP-UHFFFAOYSA-N
MW392.95 g/mol
LogP3.93
Rot. Bonds4

About 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine

1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine (PubChem CID 110657740) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine.

Molecular Properties

Compound Name1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
PubChem CID110657740
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CC(C)N(Cc3ccccc3)C(C)C2)cc1Cl
InChIInChI=1S/C20H25ClN2O2S/c1-15-9-10-19(11-20(15)21)26(24,25)22-12-16(2)23(17(3)13-22)14-18-7-5-4-6-8-18/h4-11,16-17H,12-14H2,1-3H3
InChIKeyHNBQGIHDLDUAGP-UHFFFAOYSA-N
XLogP3.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731
1-[5-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 110657750
N-[4-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 110657741
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474
4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259778
(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665823
1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110393933
1-(3-chloro-4-methylphenyl)sulfonyl-3-(4-chlorophenyl)sulfonylazetidine
CID 90595182
1-benzyl-4-[(4-chlorophenyl)methylsulfonyl]-2,6-dimethylpiperazine
CID 110393938
4-(2,5-dimethylphenyl)sulfonyl-2,6-dimethyl-1-(2-phenylethyl)piperazine
CID 110658347

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine?
The IUPAC name of 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine (CID 110657740) is 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine.
What is the SMILES notation for 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine?
The canonical SMILES for 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine is Cc1ccc(S(=O)(=O)N2CC(C)N(Cc3ccccc3)C(C)C2)cc1Cl.
What is the InChIKey of 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine?
The InChIKey is HNBQGIHDLDUAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-15-9-10-19(11-20(15)21)26(24,25)22-12-16(2)23(17(3)13-22)14-18-7-5-4-6-8-18/h4-11,16-17H,12-14H2,1-3H3.
What are the key properties of 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine?
1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine has a molecular weight of 392.95 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3-chloro-4-methylphenyl)sulfonyl-2,6-dimethylpiperazine is sourced from PubChem (CID 110657740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).