2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide

C15H14BrNO2S — CID 107020380

IUPAC2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(S)ccc2Br)cc1
InChIInChI=1S/C15H14BrNO2S/c1-19-11-4-2-10(3-5-11)9-17-15(18)13-8-12(20)6-7-14(13)16/h2-8,20H,9H2,1H3,(H,17,18)
InChIKeyGNTNQXUPCOIBNW-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.68
Rot. Bonds4

About 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide

2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide (PubChem CID 107020380) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide
PubChem CID107020380
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc(S)ccc2Br)cc1
InChIInChI=1S/C15H14BrNO2S/c1-19-11-4-2-10(3-5-11)9-17-15(18)13-8-12(20)6-7-14(13)16/h2-8,20H,9H2,1H3,(H,17,18)
InChIKeyGNTNQXUPCOIBNW-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[[4-(chloromethyl)phenyl]methyl]-5-methoxybenzamide
CID 107233398
2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxybenzamide
CID 27887990
2-bromo-5-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 46590406
2-bromo-5-(2-methoxyethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 17474206
2-bromo-N-(furan-3-ylmethyl)-5-methoxybenzamide
CID 47204815
3-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 103975255
2-[(2-bromobenzoyl)amino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 26549860
2-bromo-5-methoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17473474
2-bromo-N-(2,5-dimethoxyphenyl)-5-sulfanylbenzamide
CID 107020427
2-chloro-4-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 110763493
5-bromo-2-butoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 17230348

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide (CID 107020380) is 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide is COc1ccc(CNC(=O)c2cc(S)ccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide?
The InChIKey is GNTNQXUPCOIBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-19-11-4-2-10(3-5-11)9-17-15(18)13-8-12(20)6-7-14(13)16/h2-8,20H,9H2,1H3,(H,17,18).
What are the key properties of 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide?
2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide has a molecular weight of 352.25 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107020380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).