4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile

C15H13ClN2O2S — CID 114486300

IUPAC4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)c1c(N)cccc1Cl
InChIInChI=1S/C15H13ClN2O2S/c1-10-7-11(8-17)5-6-12(10)9-21(19,20)15-13(16)3-2-4-14(15)18/h2-7H,9,18H2,1H3
InChIKeyGHFKVVQQWGPQNE-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.08
Rot. Bonds3

About 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile

4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile (PubChem CID 114486300) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
PubChem CID114486300
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)c1c(N)cccc1Cl
InChIInChI=1S/C15H13ClN2O2S/c1-10-7-11(8-17)5-6-12(10)9-21(19,20)15-13(16)3-2-4-14(15)18/h2-7H,9,18H2,1H3
InChIKeyGHFKVVQQWGPQNE-UHFFFAOYSA-N
XLogP3.08
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile 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-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
3-chloro-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81185154
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
3-chloro-2-[(2-chlorophenyl)methylsulfonyl]aniline
CID 81186152
3-chloro-2-[(2,4-difluorophenyl)methylsulfonyl]aniline
CID 81181540
3-chloro-2-[(4-methylphenyl)methylsulfonyl]aniline
CID 81185256
3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
3-chloro-2-[(2-fluoro-3-methoxyphenyl)methylsulfonyl]aniline
CID 104795752
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
4-[(2-chloro-6-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480866

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile (CID 114486300) is 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CS(=O)(=O)c1c(N)cccc1Cl.
What is the InChIKey of 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The InChIKey is GHFKVVQQWGPQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-10-7-11(8-17)5-6-12(10)9-21(19,20)15-13(16)3-2-4-14(15)18/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile has a molecular weight of 320.80 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114486300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).