N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline

C21H29N3O2S — CID 113078885

IUPACN,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline
SMILESCCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-22(5-2)19-10-12-20(13-11-19)23-14-16-24(17-15-23)27(25,26)21-9-7-6-8-18(21)3/h6-13H,4-5,14-17H2,1-3H3
InChIKeyZLKWTASIIUHLEF-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.35
Rot. Bonds6

About N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline

N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline (PubChem CID 113078885) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline
PubChem CID113078885
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline
SMILESCCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-22(5-2)19-10-12-20(13-11-19)23-14-16-24(17-15-23)27(25,26)21-9-7-6-8-18(21)3/h6-13H,4-5,14-17H2,1-3H3
InChIKeyZLKWTASIIUHLEF-UHFFFAOYSA-N
XLogP3.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077498
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
1-[4-(2,3-dimethylphenyl)phenyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 122651374
1-(2-methylphenyl)sulfonyl-4-propylsulfonylpiperazine
CID 110819045
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
CID 113080719
1-butylsulfonyl-4-(2-methylphenyl)sulfonylpiperazine
CID 110819064
1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one
CID 110414865
1-(2,2-dimethylpropyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 110290792
1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113076530
1,3,5-tris[(2-methylphenyl)sulfonyl]-1,3,5-triazinane
CID 562883
(2-chlorophenyl)-[4-[4-(diethylamino)phenyl]piperazin-1-yl]methanone
CID 113078848

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline?
The IUPAC name of N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline (CID 113078885) is N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline is CCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C)CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline?
The InChIKey is ZLKWTASIIUHLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-22(5-2)19-10-12-20(13-11-19)23-14-16-24(17-15-23)27(25,26)21-9-7-6-8-18(21)3/h6-13H,4-5,14-17H2,1-3H3.
What are the key properties of N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline?
N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline has a molecular weight of 387.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline is sourced from PubChem (CID 113078885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).