2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide

C20H18ClN3O4S — CID 1085938

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-28-19-10-9-16(12-18(19)21)24(29(26,27)17-7-3-2-4-8-17)14-20(25)23-15-6-5-11-22-13-15/h2-13H,14H2,1H3,(H,23,25)
InChIKeyMTZHITQQGUZEOH-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.58
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide (PubChem CID 1085938) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide
PubChem CID1085938
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-28-19-10-9-16(12-18(19)21)24(29(26,27)17-7-3-2-4-8-17)14-20(25)23-15-6-5-11-22-13-15/h2-13H,14H2,1H3,(H,23,25)
InChIKeyMTZHITQQGUZEOH-UHFFFAOYSA-N
XLogP3.58
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide (CID 1085938) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide is COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide?
The InChIKey is MTZHITQQGUZEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-28-19-10-9-16(12-18(19)21)24(29(26,27)17-7-3-2-4-8-17)14-20(25)23-15-6-5-11-22-13-15/h2-13H,14H2,1H3,(H,23,25).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide has a molecular weight of 431.90 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 1085938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).