N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide

C19H11BrClF2NOS — CID 2116645

IUPACN-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H11BrClF2NOS/c20-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)24-19(25)15-9-17(22)18(23)10-16(15)21/h1-10H,(H,24,25)
InChIKeySKZHOYQWPQSAQA-UHFFFAOYSA-N
MW454.72 g/mol
LogP6.78
Rot. Bonds4

About N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide

N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide (PubChem CID 2116645) has the molecular formula C19H11BrClF2NOS and a molecular weight of 454.72 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide
PubChem CID2116645
Molecular FormulaC19H11BrClF2NOS
Molecular Weight454.72 g/mol
Exact Mass452.94
IUPAC NameN-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide
SMILESO=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C19H11BrClF2NOS/c20-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)24-19(25)15-9-17(22)18(23)10-16(15)21/h1-10H,(H,24,25)
InChIKeySKZHOYQWPQSAQA-UHFFFAOYSA-N
XLogP6.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-chlorophenyl)-2-chloro-4,5-difluorobenzamide
CID 3993061
2-chloro-N-[4-(dimethylamino)phenyl]-4,5-difluorobenzamide
CID 78776354
2-chloro-4,5-difluoro-N-(4-propylphenyl)benzamide
CID 26178128
2-chloro-N-[4-(dimethylcarbamoyl)phenyl]-4,5-difluorobenzamide
CID 8698727
2-chloro-4,5-difluoro-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 35364807
2-chloro-4,5-difluoro-N-(3-hydroxyphenyl)benzamide
CID 78783752
2-chloro-N-[4-(diethylcarbamoyl)phenyl]-4,5-difluorobenzamide
CID 26899774
2-chloro-4,5-difluoro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 26696948
N-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]adamantane-1-carboxamide
CID 2917667
2,4-dichloro-5-fluoro-N-pyridin-4-ylbenzamide
CID 27700283
N-[4-(4-bromophenyl)sulfanylphenyl]pyridine-4-carboxamide
CID 18270594
N-(4-bromophenyl)-2-chloro-5-fluoropyridine-3-carboxamide
CID 87757285

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide (CID 2116645) is N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide is O=C(Nc1ccc(Sc2ccc(Br)cc2)cc1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide?
The InChIKey is SKZHOYQWPQSAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClF2NOS/c20-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)24-19(25)15-9-17(22)18(23)10-16(15)21/h1-10H,(H,24,25).
What are the key properties of N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide?
N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide has a molecular weight of 454.72 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfanylphenyl]-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 2116645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).