4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile

C15H13ClN2O2S — CID 102670777

IUPAC4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
SMILESCc1cccc(S(=O)(=O)Cc2ccc(C#N)cc2Cl)c1N
InChIInChI=1S/C15H13ClN2O2S/c1-10-3-2-4-14(15(10)18)21(19,20)9-12-6-5-11(8-17)7-13(12)16/h2-7H,9,18H2,1H3
InChIKeyWMJXHCIILQTBAK-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.08
Rot. Bonds3

About 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile

4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile (PubChem CID 102670777) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
PubChem CID102670777
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
SMILESCc1cccc(S(=O)(=O)Cc2ccc(C#N)cc2Cl)c1N
InChIInChI=1S/C15H13ClN2O2S/c1-10-3-2-4-14(15(10)18)21(19,20)9-12-6-5-11(8-17)7-13(12)16/h2-7H,9,18H2,1H3
InChIKeyWMJXHCIILQTBAK-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'}

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Related Compounds

2-[(2-chloro-4-methylphenyl)methylsulfonyl]-6-methylaniline
CID 106871028
3-[(2-amino-3-methylphenyl)sulfonylmethyl]benzonitrile
CID 81188599
4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486356
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120239
2-[(2,5-difluorophenyl)methylsulfonyl]-6-methylaniline
CID 81187654
ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
CID 102670500
4-[(2-aminophenyl)sulfonylmethyl]-3-fluorobenzonitrile
CID 61369516
4-(butylsulfonylmethyl)-3-chlorobenzonitrile
CID 102670498
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile (CID 102670777) is 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile is Cc1cccc(S(=O)(=O)Cc2ccc(C#N)cc2Cl)c1N.
What is the InChIKey of 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile?
The InChIKey is WMJXHCIILQTBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-10-3-2-4-14(15(10)18)21(19,20)9-12-6-5-11(8-17)7-13(12)16/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile?
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile 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-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102670777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).