N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide

C23H21BrClFN2O6S — CID 126271501

IUPACN-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C23H21BrClFN2O6S/c1-32-20-8-5-15(25)11-19(20)28(13-23(29)27-18-7-4-14(24)10-17(18)26)35(30,31)16-6-9-21(33-2)22(12-16)34-3/h4-12H,13H2,1-3H3,(H,27,29)
InChIKeyHPYNPKMHOSMGIH-UHFFFAOYSA-N
MW587.85 g/mol
LogP5.10
Rot. Bonds9

About N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide

N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide (PubChem CID 126271501) has the molecular formula C23H21BrClFN2O6S and a molecular weight of 587.85 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide
PubChem CID126271501
Molecular FormulaC23H21BrClFN2O6S
Molecular Weight587.85 g/mol
Exact Mass586.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C23H21BrClFN2O6S/c1-32-20-8-5-15(25)11-19(20)28(13-23(29)27-18-7-4-14(24)10-17(18)26)35(30,31)16-6-9-21(33-2)22(12-16)34-3/h4-12H,13H2,1-3H3,(H,27,29)
InChIKeyHPYNPKMHOSMGIH-UHFFFAOYSA-N
XLogP5.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(2-phenylphenyl)acetamide
CID 126120164
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-iodophenyl)acetamide
CID 43891744
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126032506
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-pyridin-3-ylacetamide
CID 1000621
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-cyclopentylacetamide
CID 999343
N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]amino]benzamide
CID 126121734
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43896563
N-(5-chloro-2-methylphenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1006755
N-(5-chloro-2-methoxyphenyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344513
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(2-chlorophenyl)acetamide
CID 1372126

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide (CID 126271501) is N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?
The InChIKey is HPYNPKMHOSMGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClFN2O6S/c1-32-20-8-5-15(25)11-19(20)28(13-23(29)27-18-7-4-14(24)10-17(18)26)35(30,31)16-6-9-21(33-2)22(12-16)34-3/h4-12H,13H2,1-3H3,(H,27,29).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide has a molecular weight of 587.85 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetamide is sourced from PubChem (CID 126271501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).