2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide

C16H18ClN3O3S — CID 652499

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-12-3-4-14(9-15(12)17)20(24(2,22)23)11-16(21)19-10-13-5-7-18-8-6-13/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyHSOORSKFXDFMGL-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.13
Rot. Bonds6

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 652499) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID652499
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H18ClN3O3S/c1-12-3-4-14(9-15(12)17)20(24(2,22)23)11-16(21)19-10-13-5-7-18-8-6-13/h3-9H,10-11H2,1-2H3,(H,19,21)
InChIKeyHSOORSKFXDFMGL-UHFFFAOYSA-N
XLogP2.13
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide (CID 652499) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide is Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is HSOORSKFXDFMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-12-3-4-14(9-15(12)17)20(24(2,22)23)11-16(21)19-10-13-5-7-18-8-6-13/h3-9H,10-11H2,1-2H3,(H,19,21).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 367.86 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 652499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).