4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline

C17H18ClNO2S — CID 3888100

IUPAC4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline
SMILESC=CCC(c1cc(Cl)ccc1N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18ClNO2S/c1-3-4-17(15-11-13(18)7-10-16(15)19)22(20,21)14-8-5-12(2)6-9-14/h3,5-11,17H,1,4,19H2,2H3
InChIKeyBMTKRHWRTWVXOZ-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.32
Rot. Bonds5

About 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline

4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline (PubChem CID 3888100) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline
PubChem CID3888100
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline
SMILESC=CCC(c1cc(Cl)ccc1N)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18ClNO2S/c1-3-4-17(15-11-13(18)7-10-16(15)19)22(20,21)14-8-5-12(2)6-9-14/h3,5-11,17H,1,4,19H2,2H3
InChIKeyBMTKRHWRTWVXOZ-UHFFFAOYSA-N
XLogP4.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline?
The IUPAC name of 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline (CID 3888100) is 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline.
What is the SMILES notation for 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline?
The canonical SMILES for 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline is C=CCC(c1cc(Cl)ccc1N)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline?
The InChIKey is BMTKRHWRTWVXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c1-3-4-17(15-11-13(18)7-10-16(15)19)22(20,21)14-8-5-12(2)6-9-14/h3,5-11,17H,1,4,19H2,2H3.
What are the key properties of 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline?
4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline has a molecular weight of 335.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(4-methylphenyl)sulfonylbut-3-enyl]aniline is sourced from PubChem (CID 3888100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).