2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide

C26H29BrN2O4S2 — CID 51345054

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(C)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H29BrN2O4S2/c1-19-4-8-21(9-5-19)18-34-15-14-28-26(30)17-29(22-10-6-20(2)7-11-22)35(31,32)23-12-13-25(33-3)24(27)16-23/h4-13,16H,14-15,17-18H2,1-3H3,(H,28,30)
InChIKeyCXVIBVYYKGZUNZ-UHFFFAOYSA-N
MW577.57 g/mol
LogP5.32
Rot. Bonds11

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

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51345054) has the molecular formula C26H29BrN2O4S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID51345054
Molecular FormulaC26H29BrN2O4S2
Molecular Weight577.57 g/mol
Exact Mass576.08
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(C)cc2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H29BrN2O4S2/c1-19-4-8-21(9-5-19)18-34-15-14-28-26(30)17-29(22-10-6-20(2)7-11-22)35(31,32)23-12-13-25(33-3)24(27)16-23/h4-13,16H,14-15,17-18H2,1-3H3,(H,28,30)
InChIKeyCXVIBVYYKGZUNZ-UHFFFAOYSA-N
XLogP5.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344673
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43898155
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43896909
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897443
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126172607
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344982
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30263518
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 43896911
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898160
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51344401
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide
CID 53279273

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 51345054) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(C)cc2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is CXVIBVYYKGZUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4S2/c1-19-4-8-21(9-5-19)18-34-15-14-28-26(30)17-29(22-10-6-20(2)7-11-22)35(31,32)23-12-13-25(33-3)24(27)16-23/h4-13,16H,14-15,17-18H2,1-3H3,(H,28,30).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 577.57 g/mol, XLogP of 5.32, 11 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-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51345054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).