N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide

C22H19BrN2O2S — CID 55934002

IUPACN-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide
SMILESO=C(CCSc1ccccc1Br)Nc1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O2S/c23-17-10-4-7-13-20(17)28-15-14-21(26)24-18-11-5-6-12-19(18)25-22(27)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,26)(H,25,27)
InChIKeyJMJZEWJBUDITGG-UHFFFAOYSA-N
MW455.38 g/mol
LogP5.82
Rot. Bonds7

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

N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide (PubChem CID 55934002) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide
PubChem CID55934002
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC NameN-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide
SMILESO=C(CCSc1ccccc1Br)Nc1ccccc1NC(=O)c1ccccc1
InChIInChI=1S/C22H19BrN2O2S/c23-17-10-4-7-13-20(17)28-15-14-21(26)24-18-11-5-6-12-19(18)25-22(27)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,26)(H,25,27)
InChIKeyJMJZEWJBUDITGG-UHFFFAOYSA-N
XLogP5.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]ethyl]benzamide
CID 55706659
4-[3-(2-bromophenyl)sulfanylpropanoylamino]-N-(2-methoxyphenyl)benzamide
CID 55538942
methyl 2-[3-(2-bromophenyl)sulfanylpropanoylamino]benzoate
CID 55752693
N-(2-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119627225
2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 119213508
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-bromophenyl)sulfanylpropanamide
CID 55704272
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
3-(2-bromophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
CID 60586152
4-benzamido-N-(2-bromophenyl)benzamide
CID 17153303
N-(3-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide
CID 119996572
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
19-[2-(3-carboxypropylsulfanyl)anilino]-19-oxononadecanoic acid
CID 18796193

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide?
The IUPAC name of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide (CID 55934002) is N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide?
The canonical SMILES for N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide is O=C(CCSc1ccccc1Br)Nc1ccccc1NC(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide?
The InChIKey is JMJZEWJBUDITGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c23-17-10-4-7-13-20(17)28-15-14-21(26)24-18-11-5-6-12-19(18)25-22(27)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,26)(H,25,27).
What are the key properties of N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide?
N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide has a molecular weight of 455.38 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-bromophenyl)sulfanylpropanoylamino]phenyl]benzamide is sourced from PubChem (CID 55934002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).