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

C21H20ClN3O4S — CID 1129943

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-29-20-10-9-17(12-19(20)22)25(30(27,28)18-7-3-2-4-8-18)15-21(26)24-14-16-6-5-11-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyQPRXTCQDKWDJHU-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.26
Rot. Bonds8

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

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 1129943) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID1129943
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C21H20ClN3O4S/c1-29-20-10-9-17(12-19(20)22)25(30(27,28)18-7-3-2-4-8-18)15-21(26)24-14-16-6-5-11-23-13-16/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyQPRXTCQDKWDJHU-UHFFFAOYSA-N
XLogP3.26
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 51344682
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 51344652
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-propylacetamide
CID 53279027
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 126413663
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(furan-2-ylmethyl)acetamide
CID 1004854
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767534
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-butylacetamide
CID 53279028
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28577306
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2285614
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-tert-butylacetamide
CID 3111589
2-(N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1137913
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1075723

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide (CID 1129943) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QPRXTCQDKWDJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-29-20-10-9-17(12-19(20)22)25(30(27,28)18-7-3-2-4-8-18)15-21(26)24-14-16-6-5-11-23-13-16/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 445.93 g/mol, XLogP of 3.26, 8 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-ylmethyl)acetamide is sourced from PubChem (CID 1129943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).