2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide

C27H30BrN3O5S — CID 126118457

IUPAC2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C27H30BrN3O5S/c1-18(2)16-29-27(33)22-7-5-6-8-24(22)30-26(32)17-31(20-11-9-19(3)10-12-20)37(34,35)21-13-14-25(36-4)23(28)15-21/h5-15,18H,16-17H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyFCCAIENDBQVULC-UHFFFAOYSA-N
MW588.52 g/mol
LogP4.99
Rot. Bonds10

About 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 126118457) has the molecular formula C27H30BrN3O5S and a molecular weight of 588.52 g/mol. Its IUPAC name is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID126118457
Molecular FormulaC27H30BrN3O5S
Molecular Weight588.52 g/mol
Exact Mass587.11
IUPAC Name2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C27H30BrN3O5S/c1-18(2)16-29-27(33)22-7-5-6-8-24(22)30-26(32)17-31(20-11-9-19(3)10-12-20)37(34,35)21-13-14-25(36-4)23(28)15-21/h5-15,18H,16-17H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyFCCAIENDBQVULC-UHFFFAOYSA-N
XLogP4.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylbenzamide
CID 126274705
ethyl 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]benzoate
CID 43891772
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126120794
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126146243
2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126123434
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145348
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 1343096
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126145187
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-[(2R)-3-methylbutan-2-yl]acetamide
CID 125074207
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide (CID 126118457) is 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccc(C)cc2)cc1Br.
What is the InChIKey of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is FCCAIENDBQVULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5S/c1-18(2)16-29-27(33)22-7-5-6-8-24(22)30-26(32)17-31(20-11-9-19(3)10-12-20)37(34,35)21-13-14-25(36-4)23(28)15-21/h5-15,18H,16-17H2,1-4H3,(H,29,33)(H,30,32).
What are the key properties of 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide?
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 588.52 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 126118457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).