N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline

C16H27N3O2S — CID 113080714

IUPACN,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
SMILESCCN(CC)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(C)c1
InChIInChI=1S/C16H27N3O2S/c1-5-17(6-2)15-7-8-16(14(3)13-15)18-9-11-19(12-10-18)22(4,20)21/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyWILHRQPWTIMOEP-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.92
Rot. Bonds5

About N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline

N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline (PubChem CID 113080714) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
PubChem CID113080714
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
SMILESCCN(CC)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(C)c1
InChIInChI=1S/C16H27N3O2S/c1-5-17(6-2)15-7-8-16(14(3)13-15)18-9-11-19(12-10-18)22(4,20)21/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyWILHRQPWTIMOEP-UHFFFAOYSA-N
XLogP1.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.92
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

4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
CID 113080719
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]ethanone
CID 113080662
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
CID 107083157
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104139
1-(2,4-dimethylphenyl)-4-ethylsulfonylpiperazine
CID 23987033
4-[4-(diethylamino)-2-methylphenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103750
N-cyclohexyl-4-[4-(diethylamino)-2-methylphenyl]piperazine-1-carboxamide
CID 113080706
1-[4-[4-(diethylamino)-2-methylphenyl]piperazin-1-yl]-2-phenoxyethanone
CID 113080691
4-[4-(diethylamino)-2-methylphenyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105145
4-[4-(diethylamino)-2-methylphenyl]-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106359
5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992233

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline?
The IUPAC name of N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline (CID 113080714) is N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline.
What is the SMILES notation for N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline?
The canonical SMILES for N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline is CCN(CC)c1ccc(N2CCN(S(C)(=O)=O)CC2)c(C)c1.
What is the InChIKey of N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline?
The InChIKey is WILHRQPWTIMOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-5-17(6-2)15-7-8-16(14(3)13-15)18-9-11-19(12-10-18)22(4,20)21/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline?
N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline has a molecular weight of 325.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline is sourced from PubChem (CID 113080714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).