4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile

C15H13ClN2O2S — CID 114486356

IUPAC4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C15H13ClN2O2S/c1-10-6-11(8-17)2-3-12(10)9-21(19,20)15-7-13(18)4-5-14(15)16/h2-7H,9,18H2,1H3
InChIKeyHKCBASQDWIKDKQ-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.08
Rot. Bonds3

About 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile

4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile (PubChem CID 114486356) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
PubChem CID114486356
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C15H13ClN2O2S/c1-10-6-11(8-17)2-3-12(10)9-21(19,20)15-7-13(18)4-5-14(15)16/h2-7H,9,18H2,1H3
InChIKeyHKCBASQDWIKDKQ-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

4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
4-[(2-amino-6-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114486300
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
3-methyl-4-(propan-2-ylsulfonylmethyl)benzonitrile
CID 114486065
4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
4-(1-aminopropan-2-ylsulfonylmethyl)-3-methylbenzonitrile
CID 114486330
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
4-amino-N-(2-chloro-4-cyanophenyl)-2-methylbenzenesulfonamide
CID 107806959
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile (CID 114486356) is 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CS(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
The InChIKey is HKCBASQDWIKDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-10-6-11(8-17)2-3-12(10)9-21(19,20)15-7-13(18)4-5-14(15)16/h2-7H,9,18H2,1H3.
What are the key properties of 4-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile?
4-[(5-amino-2-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-[(5-amino-2-chlorophenyl)sulfonylmethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114486356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).