2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide

C23H25BrN2O5S — CID 53279273

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccco2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H25BrN2O5S/c1-17-7-9-18(10-8-17)26(16-23(27)25-13-3-5-19-6-4-14-31-19)32(28,29)20-11-12-22(30-2)21(24)15-20/h4,6-12,14-15H,3,5,13,16H2,1-2H3,(H,25,27)
InChIKeyUBRWVSHVDZJTOX-UHFFFAOYSA-N
MW521.43 g/mol
LogP4.30
Rot. Bonds10

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide (PubChem CID 53279273) has the molecular formula C23H25BrN2O5S and a molecular weight of 521.43 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide
PubChem CID53279273
Molecular FormulaC23H25BrN2O5S
Molecular Weight521.43 g/mol
Exact Mass520.07
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccco2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H25BrN2O5S/c1-17-7-9-18(10-8-17)26(16-23(27)25-13-3-5-19-6-4-14-31-19)32(28,29)20-11-12-22(30-2)21(24)15-20/h4,6-12,14-15H,3,5,13,16H2,1-2H3,(H,25,27)
InChIKeyUBRWVSHVDZJTOX-UHFFFAOYSA-N
XLogP4.30
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.43
LogP ≤ 54.30
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-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 43896911
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 43896909
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279100
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216270
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylbenzamide
CID 126274705
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30212767
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 51345060
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methoxyethyl)acetamide
CID 2261079

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide (CID 53279273) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccco2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide?
The InChIKey is UBRWVSHVDZJTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O5S/c1-17-7-9-18(10-8-17)26(16-23(27)25-13-3-5-19-6-4-14-31-19)32(28,29)20-11-12-22(30-2)21(24)15-20/h4,6-12,14-15H,3,5,13,16H2,1-2H3,(H,25,27).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[3-(furan-2-yl)propyl]acetamide has a molecular weight of 521.43 g/mol, XLogP of 4.30, 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-[3-(furan-2-yl)propyl]acetamide is sourced from PubChem (CID 53279273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).