2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

C30H29ClN2O6S2 — CID 43880423

IUPAC2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C30H29ClN2O6S2/c1-37-27-15-11-22(31)17-26(27)33(41(35,36)25-14-16-28(38-2)29(18-25)39-3)19-30(34)32-23-12-9-21(10-13-23)20-40-24-7-5-4-6-8-24/h4-18H,19-20H2,1-3H3,(H,32,34)
InChIKeyHOOCETYBZZEZBM-UHFFFAOYSA-N
MW613.16 g/mol
LogP6.49
Rot. Bonds12

About 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 43880423) has the molecular formula C30H29ClN2O6S2 and a molecular weight of 613.16 g/mol. Its IUPAC name is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID43880423
Molecular FormulaC30H29ClN2O6S2
Molecular Weight613.16 g/mol
Exact Mass612.12
IUPAC Name2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2cc(Cl)ccc2OC)cc1OC
InChIInChI=1S/C30H29ClN2O6S2/c1-37-27-15-11-22(31)17-26(27)33(41(35,36)25-14-16-28(38-2)29(18-25)39-3)19-30(34)32-23-12-9-21(10-13-23)20-40-24-7-5-4-6-8-24/h4-18H,19-20H2,1-3H3,(H,32,34)
InChIKeyHOOCETYBZZEZBM-UHFFFAOYSA-N
XLogP6.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891741
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1003162
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43880945
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(4-phenylmethoxyphenyl)acetamide
CID 51344853
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-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 5021782
N-(4-acetamidophenyl)-2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1308866
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892860
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 46763102
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-pyridin-3-ylacetamide
CID 1000621
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]acetamide
CID 43880647

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (CID 43880423) is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)c2cc(Cl)ccc2OC)cc1OC.
What is the InChIKey of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is HOOCETYBZZEZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O6S2/c1-37-27-15-11-22(31)17-26(27)33(41(35,36)25-14-16-28(38-2)29(18-25)39-3)19-30(34)32-23-12-9-21(10-13-23)20-40-24-7-5-4-6-8-24/h4-18H,19-20H2,1-3H3,(H,32,34).
What are the key properties of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 613.16 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 43880423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).