N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide

C15H13BrClNOS — CID 114309537

IUPACN-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccccc2CBr)c1
InChIInChI=1S/C15H13BrClNOS/c1-20-11-6-7-13(17)12(8-11)15(19)18-14-5-3-2-4-10(14)9-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyYHCKPQWEXKCWJB-UHFFFAOYSA-N
MW370.70 g/mol
LogP5.21
Rot. Bonds4

About N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide

N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide (PubChem CID 114309537) has the molecular formula C15H13BrClNOS and a molecular weight of 370.70 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
PubChem CID114309537
Molecular FormulaC15H13BrClNOS
Molecular Weight370.70 g/mol
Exact Mass368.96
IUPAC NameN-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)Nc2ccccc2CBr)c1
InChIInChI=1S/C15H13BrClNOS/c1-20-11-6-7-13(17)12(8-11)15(19)18-14-5-3-2-4-10(14)9-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyYHCKPQWEXKCWJB-UHFFFAOYSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
2-chloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-5-methylsulfanylbenzamide
CID 8834278
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
2-chloro-N-(2-hydroxy-4-methylphenyl)-5-methylsulfanylbenzamide
CID 51166452
2-chloro-N-(5-fluoro-2-methylphenyl)-5-methylsulfanylbenzamide
CID 2527802
5-bromo-2-chloro-N-[2-(chloromethyl)phenyl]benzamide
CID 114298302
N-[2-(bromomethyl)phenyl]-2,5-difluorobenzamide
CID 113274477
2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
2,5-dichloro-N-[2-(hydroxymethyl)phenyl]benzamide
CID 61497828
4-bromo-N-[2-(bromomethyl)phenyl]-2-fluorobenzamide
CID 114309734

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide (CID 114309537) is N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)Nc2ccccc2CBr)c1.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
The InChIKey is YHCKPQWEXKCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNOS/c1-20-11-6-7-13(17)12(8-11)15(19)18-14-5-3-2-4-10(14)9-16/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide?
N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide has a molecular weight of 370.70 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide is sourced from PubChem (CID 114309537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).