1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine

C16H25ClN2O2S — CID 113075058

IUPAC1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(CCC(C)C)CC2)ccc1Cl
InChIInChI=1S/C16H25ClN2O2S/c1-13(2)6-7-18-8-10-19(11-9-18)22(20,21)15-4-5-16(17)14(3)12-15/h4-5,12-13H,6-11H2,1-3H3
InChIKeyCJBNANRUCXKESI-UHFFFAOYSA-N
MW344.91 g/mol
LogP3.00
Rot. Bonds5

About 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine

1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine (PubChem CID 113075058) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine
PubChem CID113075058
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(CCC(C)C)CC2)ccc1Cl
InChIInChI=1S/C16H25ClN2O2S/c1-13(2)6-7-18-8-10-19(11-9-18)22(20,21)15-4-5-16(17)14(3)12-15/h4-5,12-13H,6-11H2,1-3H3
InChIKeyCJBNANRUCXKESI-UHFFFAOYSA-N
XLogP3.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-(4-chloro-3-methylphenyl)sulfonylpiperazine
CID 1239307
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 113074122
3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
CID 61141113
2-chloro-5-[4-(3-methylbutyl)piperazin-1-yl]sulfonylpyrimidine
CID 61046840
(2S,6S)-4-(4-chloro-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 39730574
1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 15992527
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090
1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-(3-methylbutyl)piperazine
CID 60540170
2-methyl-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylaniline
CID 58962640
1-(4-cyclopentyloxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075062

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine (CID 113075058) is 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine is Cc1cc(S(=O)(=O)N2CCN(CCC(C)C)CC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine?
The InChIKey is CJBNANRUCXKESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-13(2)6-7-18-8-10-19(11-9-18)22(20,21)15-4-5-16(17)14(3)12-15/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine?
1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine has a molecular weight of 344.91 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine is sourced from PubChem (CID 113075058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).