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

C11H16ClN3O2S — CID 54888361

IUPAC4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-14-4-6-15(7-5-14)18(16,17)11-8-9(12)2-3-10(11)13/h2-3,8H,4-7,13H2,1H3
InChIKeyHEBVWGXBJKIESD-UHFFFAOYSA-N
MW289.79 g/mol
LogP0.86
Rot. Bonds2

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

4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline (PubChem CID 54888361) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
PubChem CID54888361
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C11H16ClN3O2S/c1-14-4-6-15(7-5-14)18(16,17)11-8-9(12)2-3-10(11)13/h2-3,8H,4-7,13H2,1H3
InChIKeyHEBVWGXBJKIESD-UHFFFAOYSA-N
XLogP0.86
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61126558
2-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4-chloroaniline
CID 62774801
4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987073
2-(2-amino-5-chlorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856347
2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 62957756
3-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 121052944
2-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-4-chloroaniline
CID 114459734
3,5-dichloro-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 43255653
4-chloro-2-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 55162313
4-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 28542859
1-(2-amino-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55021128
5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]pyridin-2-amine
CID 75441729

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline (CID 54888361) is 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline is CN1CCN(S(=O)(=O)c2cc(Cl)ccc2N)CC1.
What is the InChIKey of 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline?
The InChIKey is HEBVWGXBJKIESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-14-4-6-15(7-5-14)18(16,17)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-methylpiperazin-1-yl)sulfonylaniline?
4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline has a molecular weight of 289.79 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 54888361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).