2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride

C14H13ClN2O3S — CID 18930201

IUPAC2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride
SMILESCc1cc(Nc2ccncc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C14H13ClN2O3S/c1-9-7-12(17-10-3-5-16-6-4-10)13(21(2,19)20)8-11(9)14(15)18/h3-8H,1-2H3,(H,16,17)
InChIKeyIGJWWDNTQZOUJO-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.92
Rot. Bonds4

About 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride

2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride (PubChem CID 18930201) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride
PubChem CID18930201
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride
SMILESCc1cc(Nc2ccncc2)c(S(C)(=O)=O)cc1C(=O)Cl
InChIInChI=1S/C14H13ClN2O3S/c1-9-7-12(17-10-3-5-16-6-4-10)13(21(2,19)20)8-11(9)14(15)18/h3-8H,1-2H3,(H,16,17)
InChIKeyIGJWWDNTQZOUJO-UHFFFAOYSA-N
XLogP2.92
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride?
The IUPAC name of 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride (CID 18930201) is 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride?
The canonical SMILES for 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride is Cc1cc(Nc2ccncc2)c(S(C)(=O)=O)cc1C(=O)Cl.
What is the InChIKey of 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride?
The InChIKey is IGJWWDNTQZOUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-9-7-12(17-10-3-5-16-6-4-10)13(21(2,19)20)8-11(9)14(15)18/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride?
2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride has a molecular weight of 324.79 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride is sourced from PubChem (CID 18930201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).