3-(benzenesulfonylmethyl)-4-chloroaniline

C13H12ClNO2S — CID 43382284

IUPAC3-(benzenesulfonylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H12ClNO2S/c14-13-7-6-11(15)8-10(13)9-18(16,17)12-4-2-1-3-5-12/h1-8H,9,15H2
InChIKeyZSPFZRKZGNXMTO-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.90
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-4-chloroaniline

3-(benzenesulfonylmethyl)-4-chloroaniline (PubChem CID 43382284) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-4-chloroaniline.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-4-chloroaniline
PubChem CID43382284
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name3-(benzenesulfonylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)c(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H12ClNO2S/c14-13-7-6-11(15)8-10(13)9-18(16,17)12-4-2-1-3-5-12/h1-8H,9,15H2
InChIKeyZSPFZRKZGNXMTO-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
1,4-dichloro-2-[(4-methylphenyl)sulfonylmethyl]benzene
CID 173074233
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
N-[(5-amino-2-chlorophenyl)methyl]-3-chloro-N-methylbenzenesulfonamide
CID 43550905
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
2-[(2-chlorophenyl)methylsulfonyl]-3H-benzimidazol-5-amine
CID 61367818
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
2-[(3-aminophenyl)sulfonylmethyl]benzamide
CID 81180661
N-[(4-amino-2-chlorophenyl)methyl]-1-phenylmethanesulfonamide
CID 75458443
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-4-chloroaniline?
The IUPAC name of 3-(benzenesulfonylmethyl)-4-chloroaniline (CID 43382284) is 3-(benzenesulfonylmethyl)-4-chloroaniline.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-4-chloroaniline?
The canonical SMILES for 3-(benzenesulfonylmethyl)-4-chloroaniline is Nc1ccc(Cl)c(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-4-chloroaniline?
The InChIKey is ZSPFZRKZGNXMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c14-13-7-6-11(15)8-10(13)9-18(16,17)12-4-2-1-3-5-12/h1-8H,9,15H2.
What are the key properties of 3-(benzenesulfonylmethyl)-4-chloroaniline?
3-(benzenesulfonylmethyl)-4-chloroaniline has a molecular weight of 281.76 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-4-chloroaniline is sourced from PubChem (CID 43382284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).