1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine

C27H31N3O2S — CID 11712336

IUPAC1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccc(-c4ccccc4)cc3)C2)CC1
InChIInChI=1S/C27H31N3O2S/c31-33(32,27-9-5-2-6-10-27)30-19-17-29(18-20-30)26-15-16-28(22-26)21-23-11-13-25(14-12-23)24-7-3-1-4-8-24/h1-14,26H,15-22H2
InChIKeyXQOMIZNDLBIZJH-UHFFFAOYSA-N
MW461.63 g/mol
LogP3.93
Rot. Bonds6

About 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine

1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine (PubChem CID 11712336) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine
PubChem CID11712336
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccc(-c4ccccc4)cc3)C2)CC1
InChIInChI=1S/C27H31N3O2S/c31-33(32,27-9-5-2-6-10-27)30-19-17-29(18-20-30)26-15-16-28(22-26)21-23-11-13-25(14-12-23)24-7-3-1-4-8-24/h1-14,26H,15-22H2
InChIKeyXQOMIZNDLBIZJH-UHFFFAOYSA-N
XLogP3.93
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238
1-(1-benzylpyrrolidin-3-yl)-4-naphthalen-1-ylsulfonylpiperazine
CID 173116229
3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 75440316
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
1-benzyl-4-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]piperazine
CID 1317657
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
1-[(4-phenylphenyl)methyl]pyrrolidin-3-amine
CID 62068870
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(4-bromophenyl)methyl]piperidin-3-yl]methanone
CID 43926332

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine (CID 11712336) is 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine is O=S(=O)(c1ccccc1)N1CCN(C2CCN(Cc3ccc(-c4ccccc4)cc3)C2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine?
The InChIKey is XQOMIZNDLBIZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c31-33(32,27-9-5-2-6-10-27)30-19-17-29(18-20-30)26-15-16-28(22-26)21-23-11-13-25(14-12-23)24-7-3-1-4-8-24/h1-14,26H,15-22H2.
What are the key properties of 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine?
1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine has a molecular weight of 461.63 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 11712336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).