2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide

C17H11F3N2O2S — CID 87813330

IUPAC2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide
SMILESC#CCSc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1
InChIInChI=1S/C17H11F3N2O2S/c1-2-8-25-10-6-7-14(13(20)9-10)21-17(24)22-16(23)15-11(18)4-3-5-12(15)19/h1,3-7,9H,8H2,(H2,21,22,23,24)
InChIKeyUHSRBAMQKNFGBZ-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.79
Rot. Bonds4

About 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide

2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide (PubChem CID 87813330) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide
PubChem CID87813330
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide
SMILESC#CCSc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1
InChIInChI=1S/C17H11F3N2O2S/c1-2-8-25-10-6-7-14(13(20)9-10)21-17(24)22-16(23)15-11(18)4-3-5-12(15)19/h1,3-7,9H,8H2,(H2,21,22,23,24)
InChIKeyUHSRBAMQKNFGBZ-UHFFFAOYSA-N
XLogP3.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034853
2,6-difluoro-N-[[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034891
2,6-difluoro-N-[[2-fluoro-4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]carbamoyl]benzamide
CID 23034816
2,6-difluoro-N-[(2-fluoro-4-iodophenyl)carbamoyl]benzamide
CID 15592636
2-chloro-N-[[4-(difluoromethyl)-2-fluorophenyl]carbamoyl]-6-fluorobenzamide
CID 69401733
2,6-difluoro-N-[[2-fluoro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]benzamide
CID 14823060
N-(2,4-difluorophenyl)-2,6-difluorobenzamide
CID 2796874
N-[[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 18793633
N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoylcarbamoyl]-2,6-difluorobenzamide
CID 19873185
2-chloro-6-fluoro-N-[(2-iodophenyl)carbamoyl]benzamide
CID 4052856
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 30600780
N-[[2-(difluoromethylsulfonyl)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 3973664

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide (CID 87813330) is 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide is C#CCSc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1.
What is the InChIKey of 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide?
The InChIKey is UHSRBAMQKNFGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c1-2-8-25-10-6-7-14(13(20)9-10)21-17(24)22-16(23)15-11(18)4-3-5-12(15)19/h1,3-7,9H,8H2,(H2,21,22,23,24).
What are the key properties of 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide?
2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide has a molecular weight of 364.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(2-fluoro-4-prop-2-ynylsulfanylphenyl)carbamoyl]benzamide is sourced from PubChem (CID 87813330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).