2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide

C29H26BrClN2O4S2 — CID 43896921

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C29H26BrClN2O4S2/c1-20-7-13-23(14-8-20)33(39(35,36)24-15-16-27(37-2)25(30)17-24)18-29(34)32-26-5-3-4-6-28(26)38-19-21-9-11-22(31)12-10-21/h3-17H,18-19H2,1-2H3,(H,32,34)
InChIKeyVXEFHFPYUDXMTG-UHFFFAOYSA-N
MW646.03 g/mol
LogP7.55
Rot. Bonds10

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide (PubChem CID 43896921) has the molecular formula C29H26BrClN2O4S2 and a molecular weight of 646.03 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
PubChem CID43896921
Molecular FormulaC29H26BrClN2O4S2
Molecular Weight646.03 g/mol
Exact Mass644.02
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C29H26BrClN2O4S2/c1-20-7-13-23(14-8-20)33(39(35,36)24-15-16-27(37-2)25(30)17-24)18-29(34)32-26-5-3-4-6-28(26)38-19-21-9-11-22(31)12-10-21/h3-17H,18-19H2,1-2H3,(H,32,34)
InChIKeyVXEFHFPYUDXMTG-UHFFFAOYSA-N
XLogP7.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.03
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide with MolForge

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43897680
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894578
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894222
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892463
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetamide
CID 43899050
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide
CID 43892860
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221077
N-(2-bromophenyl)-2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 1241981
ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
CID 43891772
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43896909
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43894634
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126118457

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide (CID 43896921) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
The InChIKey is VXEFHFPYUDXMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClN2O4S2/c1-20-7-13-23(14-8-20)33(39(35,36)24-15-16-27(37-2)25(30)17-24)18-29(34)32-26-5-3-4-6-28(26)38-19-21-9-11-22(31)12-10-21/h3-17H,18-19H2,1-2H3,(H,32,34).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide has a molecular weight of 646.03 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 43896921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).