4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline

C21H29N3O2S — CID 113080719

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H29N3O2S/c1-4-22(5-2)19-11-12-21(18(3)17-19)23-13-15-24(16-14-23)27(25,26)20-9-7-6-8-10-20/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyMQZRZWPZJPTMKB-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.35
Rot. Bonds6

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline

4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline (PubChem CID 113080719) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
PubChem CID113080719
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H29N3O2S/c1-4-22(5-2)19-11-12-21(18(3)17-19)23-13-15-24(16-14-23)27(25,26)20-9-7-6-8-10-20/h6-12,17H,4-5,13-16H2,1-3H3
InChIKeyMQZRZWPZJPTMKB-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

N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
CID 113080714
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113080691
N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline
CID 113078885
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
1-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 674120
1-(benzenesulfonyl)-4-(4-chloro-2-methoxy-5-methylphenyl)piperazine
CID 113080654
1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1293254
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104139
N-[[4-[4-(2-methylphenyl)piperazin-1-yl]sulfonylphenyl]methyl]ethanamine
CID 71040305
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2,4-dimethylphenyl)piperazine
CID 113075406
1-(2,4-dimethylphenyl)-4-ethylsulfonylpiperazine
CID 23987033

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline (CID 113080719) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline?
The InChIKey is MQZRZWPZJPTMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-22(5-2)19-11-12-21(18(3)17-19)23-13-15-24(16-14-23)27(25,26)20-9-7-6-8-10-20/h6-12,17H,4-5,13-16H2,1-3H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline 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 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 113080719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).