1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium

C25H29N2O2S+ — CID 4558812

IUPAC1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C
InChIInChI=1S/C25H28N2O2S/c1-20-13-14-24(19-21(20)2)30(28,29)27-17-15-26(16-18-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,25H,15-18H2,1-2H3/p+1
InChIKeyZQEYQUIHJYHNLC-UHFFFAOYSA-O
MW421.59 g/mol
LogP2.98
Rot. Bonds5

About 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium

1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium (PubChem CID 4558812) has the molecular formula C25H29N2O2S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
PubChem CID4558812
Molecular FormulaC25H29N2O2S+
Molecular Weight421.59 g/mol
Exact Mass421.19
IUPAC Name1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C
InChIInChI=1S/C25H28N2O2S/c1-20-13-14-24(19-21(20)2)30(28,29)27-17-15-26(16-18-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,25H,15-18H2,1-2H3/p+1
InChIKeyZQEYQUIHJYHNLC-UHFFFAOYSA-O
XLogP2.98
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
CID 6964679
1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 2225845
1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
CID 6960382
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
CID 7406428
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1-(3,4-dimethylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 43008778
1-(3,4-dimethylphenyl)sulfonyl-4-(2-propan-2-ylphenyl)piperazine
CID 113076142
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
CID 80673573
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium (CID 4558812) is 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium is Cc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1C.
What is the InChIKey of 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is ZQEYQUIHJYHNLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O2S/c1-20-13-14-24(19-21(20)2)30(28,29)27-17-15-26(16-18-27)25(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,25H,15-18H2,1-2H3/p+1.
What are the key properties of 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium?
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 421.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 4558812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).