4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline

C11H16ClN3O4S2 — CID 61126558

IUPAC4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-20(16,17)14-4-6-15(7-5-14)21(18,19)11-8-9(12)2-3-10(11)13/h2-3,8H,4-7,13H2,1H3
InChIKeyMPFUTNIJUHUHER-UHFFFAOYSA-N
MW353.85 g/mol
LogP0.19
Rot. Bonds3

About 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline

4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline (PubChem CID 61126558) has the molecular formula C11H16ClN3O4S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
PubChem CID61126558
Molecular FormulaC11H16ClN3O4S2
Molecular Weight353.85 g/mol
Exact Mass353.03
IUPAC Name4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-20(16,17)14-4-6-15(7-5-14)21(18,19)11-8-9(12)2-3-10(11)13/h2-3,8H,4-7,13H2,1H3
InChIKeyMPFUTNIJUHUHER-UHFFFAOYSA-N
XLogP0.19
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 54888361
2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline
CID 62774801
4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987073
4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223
1-(2-amino-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55021128
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
CID 114459734
2-(2-amino-5-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856347
4-chloro-2-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 55162313
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126173
1-(5-chloro-2-fluorophenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 110819028
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline
CID 54981206
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline (CID 61126558) is 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline is CS(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1.
What is the InChIKey of 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The InChIKey is MPFUTNIJUHUHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S2/c1-20(16,17)14-4-6-15(7-5-14)21(18,19)11-8-9(12)2-3-10(11)13/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline has a molecular weight of 353.85 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 61126558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).