2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

C28H29N5O7S2 — CID 43916058

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C28H29N5O7S2/c1-19-14-20(2)16-22(15-19)33(42(37,38)24-10-11-25(39-3)26(17-24)40-4)18-27(34)31-21-6-8-23(9-7-21)41(35,36)32-28-29-12-5-13-30-28/h5-17H,18H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyRHOUITBTJSEEEK-UHFFFAOYSA-N
MW611.70 g/mol
LogP3.75
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 43916058) has the molecular formula C28H29N5O7S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
PubChem CID43916058
Molecular FormulaC28H29N5O7S2
Molecular Weight611.70 g/mol
Exact Mass611.15
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C28H29N5O7S2/c1-19-14-20(2)16-22(15-19)33(42(37,38)24-10-11-25(39-3)26(17-24)40-4)18-27(34)31-21-6-8-23(9-7-21)41(35,36)32-28-29-12-5-13-30-28/h5-17H,18H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyRHOUITBTJSEEEK-UHFFFAOYSA-N
XLogP3.75
TPSA156.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 43916184
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 46764787
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 99942452
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-naphthalen-2-ylacetamide
CID 1357139
ethyl 4-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]benzoate
CID 1353694
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46770048
N-(3,5-dimethylphenyl)-N-(2-hydrazinyl-2-oxoethyl)-3,4-dimethoxybenzenesulfonamide
CID 39366683
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46763102
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881347
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126179339
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 92684648
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 43916157

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide (CID 43916058) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
The InChIKey is RHOUITBTJSEEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O7S2/c1-19-14-20(2)16-22(15-19)33(42(37,38)24-10-11-25(39-3)26(17-24)40-4)18-27(34)31-21-6-8-23(9-7-21)41(35,36)32-28-29-12-5-13-30-28/h5-17H,18H2,1-4H3,(H,31,34)(H,29,30,32).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 611.70 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 43916058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).