4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide

C16H13BrClNOS — CID 81296027

IUPAC4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H13BrClNOS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)11-7-8-12(17)13(18)10-11/h2-8,10H,1,9H2,(H,19,20)
InChIKeyMAPWOFDWJKDNAE-UHFFFAOYSA-N
MW382.71 g/mol
LogP5.63
Rot. Bonds5

About 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide

4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide (PubChem CID 81296027) has the molecular formula C16H13BrClNOS and a molecular weight of 382.71 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
PubChem CID81296027
Molecular FormulaC16H13BrClNOS
Molecular Weight382.71 g/mol
Exact Mass380.96
IUPAC Name4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H13BrClNOS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)11-7-8-12(17)13(18)10-11/h2-8,10H,1,9H2,(H,19,20)
InChIKeyMAPWOFDWJKDNAE-UHFFFAOYSA-N
XLogP5.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.71
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990971
3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 104851985
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide
CID 114325909
3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990972
N-[2-(aminomethyl)phenyl]-4-bromo-3-chlorobenzamide
CID 81295178
4-bromo-3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 81308068
2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide
CID 46636880
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
N-[4-[(2-prop-2-enylsulfanylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26813748
6-oxo-N-(2-prop-2-enylsulfanylphenyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 60659704
3-chloro-4-iodo-N-(2-methylsulfanylphenyl)benzamide
CID 103221338

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide (CID 81296027) is 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide is C=CCSc1ccccc1NC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The InChIKey is MAPWOFDWJKDNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNOS/c1-2-9-21-15-6-4-3-5-14(15)19-16(20)11-7-8-12(17)13(18)10-11/h2-8,10H,1,9H2,(H,19,20).
What are the key properties of 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide?
4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide has a molecular weight of 382.71 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide is sourced from PubChem (CID 81296027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).