1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium

C21H28ClN2O2S+ — CID 7406428

IUPAC1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
SMILESCc1ccc([C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C21H27ClN2O2S/c1-15-5-7-19(13-17(15)3)18(4)23-9-11-24(12-10-23)27(25,26)20-8-6-16(2)21(22)14-20/h5-8,13-14,18H,9-12H2,1-4H3/p+1/t18-/m0/s1
InChIKeyWDURBHVIXZMZRK-SFHVURJKSA-O
MW407.99 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium

1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium (PubChem CID 7406428) has the molecular formula C21H28ClN2O2S+ and a molecular weight of 407.99 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
PubChem CID7406428
Molecular FormulaC21H28ClN2O2S+
Molecular Weight407.99 g/mol
Exact Mass407.16
IUPAC Name1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
SMILESCc1ccc([C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)cc1C
InChIInChI=1S/C21H27ClN2O2S/c1-15-5-7-19(13-17(15)3)18(4)23-9-11-24(12-10-23)27(25,26)20-8-6-16(2)21(22)14-20/h5-8,13-14,18H,9-12H2,1-4H3/p+1/t18-/m0/s1
InChIKeyWDURBHVIXZMZRK-SFHVURJKSA-O
XLogP2.92
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
CID 7406496
1-(3-chloro-4-methylphenyl)sulfonyl-4-[1-(3,4-dimethylphenyl)ethyl]piperazine
CID 3226741
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
1-(3-chloro-4-methylphenyl)sulfonyl-4-cyclopropylidenepiperidine
CID 121187216
2-chloro-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969458
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1261021
(3aS,6aR)-5-(3-chloro-4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665823
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
The IUPAC name of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium (CID 7406428) is 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium is Cc1ccc([C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)cc1C.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
The InChIKey is WDURBHVIXZMZRK-SFHVURJKSA-O. The full InChI is InChI=1S/C21H27ClN2O2S/c1-15-5-7-19(13-17(15)3)18(4)23-9-11-24(12-10-23)27(25,26)20-8-6-16(2)21(22)14-20/h5-8,13-14,18H,9-12H2,1-4H3/p+1/t18-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium has a molecular weight of 407.99 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium is sourced from PubChem (CID 7406428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).