4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline

C11H16ClN3O4S2 — CID 61125223

IUPAC4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-20(16,17)14-4-6-15(7-5-14)21(18,19)11-8-9(13)2-3-10(11)12/h2-3,8H,4-7,13H2,1H3
InChIKeyNZPBPUDBPBUMRO-UHFFFAOYSA-N
MW353.85 g/mol
LogP0.19
Rot. Bonds3

About 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline

4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline (PubChem CID 61125223) has the molecular formula C11H16ClN3O4S2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
PubChem CID61125223
Molecular FormulaC11H16ClN3O4S2
Molecular Weight353.85 g/mol
Exact Mass353.03
IUPAC Name4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1
InChIInChI=1S/C11H16ClN3O4S2/c1-20(16,17)14-4-6-15(7-5-14)21(18,19)11-8-9(13)2-3-10(11)12/h2-3,8H,4-7,13H2,1H3
InChIKeyNZPBPUDBPBUMRO-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline (CID 61125223) is 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline is CS(=O)(=O)N1CCN(S(=O)(=O)c2cc(N)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
The InChIKey is NZPBPUDBPBUMRO-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(13)2-3-10(11)12/h2-3,8H,4-7,13H2,1H3.
What are the key properties of 4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline?
4-chloro-3-(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-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 61125223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).