2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C29H30ClN5O8S2 — CID 46763102

IUPAC2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C29H30ClN5O8S2/c1-18-14-19(2)32-29(31-18)34-44(37,38)22-9-7-21(8-10-22)33-28(36)17-35(24-15-20(30)6-12-25(24)41-3)45(39,40)23-11-13-26(42-4)27(16-23)43-5/h6-16H,17H2,1-5H3,(H,33,36)(H,31,32,34)
InChIKeyGHQPRAPQZXMCFZ-UHFFFAOYSA-N
MW676.17 g/mol
LogP4.41
Rot. Bonds12

About 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 46763102) has the molecular formula C29H30ClN5O8S2 and a molecular weight of 676.17 g/mol. Its IUPAC name is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
PubChem CID46763102
Molecular FormulaC29H30ClN5O8S2
Molecular Weight676.17 g/mol
Exact Mass675.12
IUPAC Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C29H30ClN5O8S2/c1-18-14-19(2)32-29(31-18)34-44(37,38)22-9-7-21(8-10-22)33-28(36)17-35(24-15-20(30)6-12-25(24)41-3)45(39,40)23-11-13-26(42-4)27(16-23)43-5/h6-16H,17H2,1-5H3,(H,33,36)(H,31,32,34)
InChIKeyGHQPRAPQZXMCFZ-UHFFFAOYSA-N
XLogP4.41
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.17
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43876944
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881682
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-iodophenyl)acetamide
CID 43891744
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880647
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891741
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-pyridin-3-ylacetamide
CID 1000621
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880423
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43882064
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51344853
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881187
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43916058
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126032506

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 46763102) is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is GHQPRAPQZXMCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O8S2/c1-18-14-19(2)32-29(31-18)34-44(37,38)22-9-7-21(8-10-22)33-28(36)17-35(24-15-20(30)6-12-25(24)41-3)45(39,40)23-11-13-26(42-4)27(16-23)43-5/h6-16H,17H2,1-5H3,(H,33,36)(H,31,32,34).
What are the key properties of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 676.17 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 46763102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).