1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium

C29H29N2O2S+ — CID 6964679

IUPAC1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H28N2O2S/c32-34(33,28-18-16-25(17-19-28)24-10-4-1-5-11-24)31-22-20-30(21-23-31)29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29H,20-23H2/p+1
InChIKeyMWRXVVNKMVVDHY-UHFFFAOYSA-O
MW469.63 g/mol
LogP4.03
Rot. Bonds6

About 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium

1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium (PubChem CID 6964679) has the molecular formula C29H29N2O2S+ and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
PubChem CID6964679
Molecular FormulaC29H29N2O2S+
Molecular Weight469.63 g/mol
Exact Mass469.19
IUPAC Name1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H28N2O2S/c32-34(33,28-18-16-25(17-19-28)24-10-4-1-5-11-24)31-22-20-30(21-23-31)29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29H,20-23H2/p+1
InChIKeyMWRXVVNKMVVDHY-UHFFFAOYSA-O
XLogP4.03
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-ium
CID 2225845
1-benzhydryl-4-(4-ethylphenyl)sulfonylpiperazin-1-ium
CID 6960382
1-benzhydryl-4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium
CID 4558812
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
ethyl (2S,3R)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate
CID 2077736
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
1-(4-phenylphenyl)sulfonylpyrrolidine-3-thiol
CID 18440981

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium (CID 6964679) is 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium is O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is MWRXVVNKMVVDHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N2O2S/c32-34(33,28-18-16-25(17-19-28)24-10-4-1-5-11-24)31-22-20-30(21-23-31)29(26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19,29H,20-23H2/p+1.
What are the key properties of 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium?
1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 469.63 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 6964679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).