N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide

C19H15BrN2OS — CID 23093858

IUPACN-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccccc1SCc1ccncc1
InChIInChI=1S/C19H15BrN2OS/c20-15-4-3-5-16(12-15)22-19(23)17-6-1-2-7-18(17)24-13-14-8-10-21-11-9-14/h1-12H,13H2,(H,22,23)
InChIKeyDMAQSPNPDBVOES-UHFFFAOYSA-N
MW399.31 g/mol
LogP5.39
Rot. Bonds5

About N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide

N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide (PubChem CID 23093858) has the molecular formula C19H15BrN2OS and a molecular weight of 399.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
PubChem CID23093858
Molecular FormulaC19H15BrN2OS
Molecular Weight399.31 g/mol
Exact Mass398.01
IUPAC NameN-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1cccc(Br)c1)c1ccccc1SCc1ccncc1
InChIInChI=1S/C19H15BrN2OS/c20-15-4-3-5-16(12-15)22-19(23)17-6-1-2-7-18(17)24-13-14-8-10-21-11-9-14/h1-12H,13H2,(H,22,23)
InChIKeyDMAQSPNPDBVOES-UHFFFAOYSA-N
XLogP5.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.31
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-3-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10021972
2-(pyridin-4-ylmethylsulfanyl)-N-quinolin-6-ylbenzamide
CID 23093954
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)benzamide
CID 68841427
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3-propan-2-ylphenyl)benzamide
CID 23151002
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)benzamide
CID 11428473
N-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
CID 9042785
2-benzylsulfanyl-N-(3-prop-2-enoxyphenyl)benzamide
CID 19062837
N-(3-bromophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzamide
CID 8713840
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide (CID 23093858) is N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide is O=C(Nc1cccc(Br)c1)c1ccccc1SCc1ccncc1.
What is the InChIKey of N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
The InChIKey is DMAQSPNPDBVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2OS/c20-15-4-3-5-16(12-15)22-19(23)17-6-1-2-7-18(17)24-13-14-8-10-21-11-9-14/h1-12H,13H2,(H,22,23).
What are the key properties of N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide?
N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide has a molecular weight of 399.31 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(pyridin-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 23093858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).