N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide

C14H13ClFN3OS — CID 58845177

IUPACN-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F
InChIInChI=1S/C14H13ClFN3OS/c1-8(2)21-12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10/h3-8H,1-2H3,(H,19,20)
InChIKeyVEBNYEZRHWMSIJ-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.02
Rot. Bonds4

About N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide

N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide (PubChem CID 58845177) has the molecular formula C14H13ClFN3OS and a molecular weight of 325.80 g/mol. Its IUPAC name is N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide
PubChem CID58845177
Molecular FormulaC14H13ClFN3OS
Molecular Weight325.80 g/mol
Exact Mass325.05
IUPAC NameN-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F
InChIInChI=1S/C14H13ClFN3OS/c1-8(2)21-12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10/h3-8H,1-2H3,(H,19,20)
InChIKeyVEBNYEZRHWMSIJ-UHFFFAOYSA-N
XLogP4.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-N-(2-chloropyrimidin-5-yl)pyridine-3-carboxamide
CID 10125350
3,4-difluoro-N-[6-(4-propan-2-ylanilino)-3-pyridinyl]benzamide
CID 113017842
N-(5-bromo-6-chloro-3-pyridinyl)-3,4-difluorobenzamide
CID 103816540
N-(6-chloro-3-pyridinyl)-4-fluoro-3-methylbenzamide
CID 78929782
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide
CID 18378790
N-(2,4-difluorophenyl)-6-propan-2-ylsulfanylpyridine-3-carboxamide
CID 1486221
N-[6-(3-chloro-4-methoxyanilino)-3-pyridinyl]-3,4-difluorobenzamide
CID 113019113
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
N-[2-(4-chlorophenyl)pyrimidin-5-yl]-4-fluorobenzamide
CID 87050714
N-(5-bromo-6-chloro-3-pyridinyl)-4-fluoro-3-methylbenzamide
CID 104624744
2-chloro-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide
CID 166507578
3-chloro-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 121261386

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide (CID 58845177) is N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide is CC(C)Sc1ccc(C(=O)Nc2cnc(Cl)nc2)cc1F.
What is the InChIKey of N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
The InChIKey is VEBNYEZRHWMSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3OS/c1-8(2)21-12-4-3-9(5-11(12)16)13(20)19-10-6-17-14(15)18-7-10/h3-8H,1-2H3,(H,19,20).
What are the key properties of N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide?
N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide has a molecular weight of 325.80 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 58845177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).