2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide

C22H22ClN3O4S — CID 51344682

IUPAC2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-16-5-8-19(9-6-16)31(28,29)26(18-7-10-21(30-2)20(23)12-18)15-22(27)25-14-17-4-3-11-24-13-17/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyNNWRNQHNWBVIPZ-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.56
Rot. Bonds8

About 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 51344682) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID51344682
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C22H22ClN3O4S/c1-16-5-8-19(9-6-16)31(28,29)26(18-7-10-21(30-2)20(23)12-18)15-22(27)25-14-17-4-3-11-24-13-17/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyNNWRNQHNWBVIPZ-UHFFFAOYSA-N
XLogP3.56
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 1129943
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 51344652
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307425
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 51343851
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563252
2-(N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1137913
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1137690
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43894513
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43895020
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 1075723

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide (CID 51344682) is 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is NNWRNQHNWBVIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-16-5-8-19(9-6-16)31(28,29)26(18-7-10-21(30-2)20(23)12-18)15-22(27)25-14-17-4-3-11-24-13-17/h3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide?
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 459.96 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 51344682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).