N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide

C23H22BrN3O4S — CID 10118630

IUPACN-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESCC(CC(=O)Nc1ccc(Br)cc1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-15(14-22(28)27-19-12-10-18(24)11-13-19)26-23(29)17-8-6-16(7-9-17)20-4-2-3-5-21(20)32(25,30)31/h2-13,15H,14H2,1H3,(H,26,29)(H,27,28)(H2,25,30,31)
InChIKeyGIDHFDZOKKVFNE-UHFFFAOYSA-N
MW516.42 g/mol
LogP3.91
Rot. Bonds7

About N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide

N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 10118630) has the molecular formula C23H22BrN3O4S and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID10118630
Molecular FormulaC23H22BrN3O4S
Molecular Weight516.42 g/mol
Exact Mass515.05
IUPAC NameN-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
SMILESCC(CC(=O)Nc1ccc(Br)cc1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIInChI=1S/C23H22BrN3O4S/c1-15(14-22(28)27-19-12-10-18(24)11-13-19)26-23(29)17-8-6-16(7-9-17)20-4-2-3-5-21(20)32(25,30)31/h2-13,15H,14H2,1H3,(H,26,29)(H,27,28)(H2,25,30,31)
InChIKeyGIDHFDZOKKVFNE-UHFFFAOYSA-N
XLogP3.91
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(5-bromo-2-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methyl-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanediamide
CID 10145948
N-[4-[(5-bromo-2-pyridinyl)amino]-1-(4-methylpiperazin-1-yl)-1,4-dioxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide
CID 10122004
ethyl 2-[[4-[(5-bromo-2-pyridinyl)amino]-4-oxo-2-[[4-(2-sulfamoylphenyl)benzoyl]amino]butanoyl]amino]acetate
CID 10168207
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
(Z)-N-(4-bromophenyl)-4-oxo-5-[4-(2-sulfamoylphenyl)phenyl]pent-2-enamide
CID 59585475
N-(2-butan-2-ylphenyl)-4-(2-sulfamoylphenyl)benzamide
CID 142083128
4-[2-(aminomethyl)phenyl]-N-[2-(4-bromoanilino)-2-oxoethyl]benzamide
CID 142065385
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
N-[3-oxo-3-(2-sulfamoylanilino)propyl]-4-(2-sulfamoylphenyl)benzamide
CID 10207318
N'-(5-bromo-2-pyridinyl)-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enediamide
CID 73460739
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 55379961

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide (CID 10118630) is N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide is CC(CC(=O)Nc1ccc(Br)cc1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is GIDHFDZOKKVFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O4S/c1-15(14-22(28)27-19-12-10-18(24)11-13-19)26-23(29)17-8-6-16(7-9-17)20-4-2-3-5-21(20)32(25,30)31/h2-13,15H,14H2,1H3,(H,26,29)(H,27,28)(H2,25,30,31).
What are the key properties of N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide?
N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 516.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromoanilino)-4-oxobutan-2-yl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 10118630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).