2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide

C26H29BrN2O6S — CID 46763712

IUPAC2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H29BrN2O6S/c1-17-6-9-20(10-7-17)29(36(31,32)21-11-13-23(33-3)22(27)15-21)16-26(30)28-18(2)19-8-12-24(34-4)25(14-19)35-5/h6-15,18H,16H2,1-5H3,(H,28,30)
InChIKeyOVLBFGGAQSTLOR-UHFFFAOYSA-N
MW577.50 g/mol
LogP4.86
Rot. Bonds10

About 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide

2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 46763712) has the molecular formula C26H29BrN2O6S and a molecular weight of 577.50 g/mol. Its IUPAC name is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID46763712
Molecular FormulaC26H29BrN2O6S
Molecular Weight577.50 g/mol
Exact Mass576.09
IUPAC Name2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C26H29BrN2O6S/c1-17-6-9-20(10-7-17)29(36(31,32)21-11-13-23(33-3)22(27)15-21)16-26(30)28-18(2)19-8-12-24(34-4)25(14-19)35-5/h6-15,18H,16H2,1-5H3,(H,28,30)
InChIKeyOVLBFGGAQSTLOR-UHFFFAOYSA-N
XLogP4.86
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 43908509
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
N-[(2R)-butan-2-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 2260081
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 28633772
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 94864077
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92681921
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 133165053

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 46763712) is 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is OVLBFGGAQSTLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O6S/c1-17-6-9-20(10-7-17)29(36(31,32)21-11-13-23(33-3)22(27)15-21)16-26(30)28-18(2)19-8-12-24(34-4)25(14-19)35-5/h6-15,18H,16H2,1-5H3,(H,28,30).
What are the key properties of 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 577.50 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 46763712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).