3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline

C29H29N3O2S — CID 140544868

IUPAC3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline
SMILESCNc1cccc(-c2cccc(C3CN(S(=O)(=O)c4ccccc4)CCN3c3ccccc3)c2)c1
InChIInChI=1S/C29H29N3O2S/c1-30-26-13-9-11-24(21-26)23-10-8-12-25(20-23)29-22-31(35(33,34)28-16-6-3-7-17-28)18-19-32(29)27-14-4-2-5-15-27/h2-17,20-21,29-30H,18-19,22H2,1H3
InChIKeyDZUSZVYBSWIRJP-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.65
Rot. Bonds6

About 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline

3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline (PubChem CID 140544868) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline.

Molecular Properties

Compound Name3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline
PubChem CID140544868
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline
SMILESCNc1cccc(-c2cccc(C3CN(S(=O)(=O)c4ccccc4)CCN3c3ccccc3)c2)c1
InChIInChI=1S/C29H29N3O2S/c1-30-26-13-9-11-24(21-26)23-10-8-12-25(20-23)29-22-31(35(33,34)28-16-6-3-7-17-28)18-19-32(29)27-14-4-2-5-15-27/h2-17,20-21,29-30H,18-19,22H2,1H3
InChIKeyDZUSZVYBSWIRJP-UHFFFAOYSA-N
XLogP5.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992749
(4R)-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992660
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
7-(benzenesulfonyl)-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162792955
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
CID 110658063
3-[3-[1-(benzenesulfonyl)-3-propan-2-ylimidazolidin-4-yl]phenyl]-5-methylsulfonylpyridine
CID 67042095
4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 53189132
(2R)-4-(4-fluorophenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 129418750
(2S)-4-(benzenesulfonyl)-2-(4-fluorophenyl)-1-methylpiperazine
CID 94915318
(3S)-N-(3-acetamidophenyl)-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 38764457

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline?
The IUPAC name of 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline (CID 140544868) is 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline.
What is the SMILES notation for 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline?
The canonical SMILES for 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline is CNc1cccc(-c2cccc(C3CN(S(=O)(=O)c4ccccc4)CCN3c3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline?
The InChIKey is DZUSZVYBSWIRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-30-26-13-9-11-24(21-26)23-10-8-12-25(20-23)29-22-31(35(33,34)28-16-6-3-7-17-28)18-19-32(29)27-14-4-2-5-15-27/h2-17,20-21,29-30H,18-19,22H2,1H3.
What are the key properties of 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline?
3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline has a molecular weight of 483.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(benzenesulfonyl)-1-phenylpiperazin-2-yl]phenyl]-N-methylaniline is sourced from PubChem (CID 140544868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).