4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide

C23H21BrN2O3S — CID 55538942

IUPAC4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CCSc2ccccc2Br)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-29-20-8-4-3-7-19(20)26-23(28)16-10-12-17(13-11-16)25-22(27)14-15-30-21-9-5-2-6-18(21)24/h2-13H,14-15H2,1H3,(H,25,27)(H,26,28)
InChIKeyPMQOQKCJYJIEEX-UHFFFAOYSA-N
MW485.40 g/mol
LogP5.83
Rot. Bonds8

About 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide

4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide (PubChem CID 55538942) has the molecular formula C23H21BrN2O3S and a molecular weight of 485.40 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide
PubChem CID55538942
Molecular FormulaC23H21BrN2O3S
Molecular Weight485.40 g/mol
Exact Mass484.05
IUPAC Name4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CCSc2ccccc2Br)cc1
InChIInChI=1S/C23H21BrN2O3S/c1-29-20-8-4-3-7-19(20)26-23(28)16-10-12-17(13-11-16)25-22(27)14-15-30-21-9-5-2-6-18(21)24/h2-13H,14-15H2,1H3,(H,25,27)(H,26,28)
InChIKeyPMQOQKCJYJIEEX-UHFFFAOYSA-N
XLogP5.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide
CID 55934002
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42963433
N-(4-acetylphenyl)-3-(2-methoxyphenyl)sulfanylpropanamide
CID 60593778
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 4793619
N-(2-methoxyphenyl)-4-[3-(2-methoxyphenyl)propanoylamino]benzamide
CID 7998968
N-(2-methoxyphenyl)-4-[3-(4-methoxyphenyl)propanoylamino]benzamide
CID 7929170
N-(2-methoxyphenyl)-4-[3-(N-methylanilino)propanoylamino]benzamide
CID 52546324
N-(2-methoxyphenyl)-4-[[2-[[(1S)-1-phenylethyl]amino]acetyl]amino]benzamide
CID 8898758
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693
4-[[2-(2-methoxyethoxy)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 43037458
4-[(2-cyclopentylacetyl)amino]-N-(2-methoxyphenyl)benzamide
CID 9244990
4-[(4-fluorobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 2677066

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide (CID 55538942) is 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CCSc2ccccc2Br)cc1.
What is the InChIKey of 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is PMQOQKCJYJIEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3S/c1-29-20-8-4-3-7-19(20)26-23(28)16-10-12-17(13-11-16)25-22(27)14-15-30-21-9-5-2-6-18(21)24/h2-13H,14-15H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide?
4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 485.40 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 55538942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).