4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide

C16H13ClFNOS — CID 167246714

IUPAC4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide
SMILESO=C(Nc1ccc(F)c(C2CC2)c1)c1ccc(Cl)c(S)c1
InChIInChI=1S/C16H13ClFNOS/c17-13-5-3-10(7-15(13)21)16(20)19-11-4-6-14(18)12(8-11)9-1-2-9/h3-9,21H,1-2H2,(H,19,20)
InChIKeyXLQIEMBLNQGYNY-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.90
Rot. Bonds3

About 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide

4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide (PubChem CID 167246714) has the molecular formula C16H13ClFNOS and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide
PubChem CID167246714
Molecular FormulaC16H13ClFNOS
Molecular Weight321.80 g/mol
Exact Mass321.04
IUPAC Name4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide
SMILESO=C(Nc1ccc(F)c(C2CC2)c1)c1ccc(Cl)c(S)c1
InChIInChI=1S/C16H13ClFNOS/c17-13-5-3-10(7-15(13)21)16(20)19-11-4-6-14(18)12(8-11)9-1-2-9/h3-9,21H,1-2H2,(H,19,20)
InChIKeyXLQIEMBLNQGYNY-UHFFFAOYSA-N
XLogP4.90
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-chloro-4-fluorophenyl)-3-sulfanylbenzamide
CID 167246589
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 87026429
N-(3-cyclopropyl-4-fluorophenyl)-1-methylimidazole-4-carboxamide
CID 136540100
N-(3-amino-4-chlorophenyl)-3-chloro-4-fluorobenzamide
CID 82875366
2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188
N-(3-chloro-4-fluorophenyl)-4-(trifluoromethyl)benzamide
CID 2083480
4-chloro-3-sulfanyl-N-(3,4,5-trifluoro-2-methylphenyl)benzamide;4-methylcyclohexan-1-ol
CID 145366720
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
3-bromo-N-(4-chloro-3-hydroxyphenyl)-4-fluorobenzamide
CID 107953628
N-(1-benzothiophen-5-yl)-4-fluoro-3-sulfanylbenzamide
CID 107031254
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide?
The IUPAC name of 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide (CID 167246714) is 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide?
The canonical SMILES for 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide is O=C(Nc1ccc(F)c(C2CC2)c1)c1ccc(Cl)c(S)c1.
What is the InChIKey of 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide?
The InChIKey is XLQIEMBLNQGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNOS/c17-13-5-3-10(7-15(13)21)16(20)19-11-4-6-14(18)12(8-11)9-1-2-9/h3-9,21H,1-2H2,(H,19,20).
What are the key properties of 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide?
4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide has a molecular weight of 321.80 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyclopropyl-4-fluorophenyl)-3-sulfanylbenzamide is sourced from PubChem (CID 167246714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).