N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide

C19H16F3N3O4S — CID 56536851

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESN#CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(F)cc1F
InChIInChI=1S/C19H16F3N3O4S/c20-12-1-3-14(17(22)9-12)18(11-23)24-19(26)15-10-13(2-4-16(15)21)30(27,28)25-5-7-29-8-6-25/h1-4,9-10,18H,5-8H2,(H,24,26)
InChIKeyNEAPIVOZRIASDO-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.12
Rot. Bonds5

About N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide

N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (PubChem CID 56536851) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
PubChem CID56536851
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
SMILESN#CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(F)cc1F
InChIInChI=1S/C19H16F3N3O4S/c20-12-1-3-14(17(22)9-12)18(11-23)24-19(26)15-10-13(2-4-16(15)21)30(27,28)25-5-7-29-8-6-25/h1-4,9-10,18H,5-8H2,(H,24,26)
InChIKeyNEAPIVOZRIASDO-UHFFFAOYSA-N
XLogP2.12
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyano-(2-fluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 56571984
N-[cyano-(2,4-difluorophenyl)methyl]-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 56536959
N-[cyano-(2,4-difluorophenyl)methyl]-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 56584375
N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 56584382
2-fluoro-5-morpholin-4-ylsulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 8712990
2-fluoro-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
CID 46513241
N-[1-(2,4-difluorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 84834881
2,5-difluoro-N-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)benzamide
CID 55375411
2-fluoro-5-morpholin-4-ylsulfonyl-N-(4-phenylbutan-2-yl)benzamide
CID 46522182
N-(2-amino-2-oxoethyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 9295127
N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 56584610
2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
CID 62988361

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide (CID 56536851) is N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is N#CC(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1ccc(F)cc1F.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
The InChIKey is NEAPIVOZRIASDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c20-12-1-3-14(17(22)9-12)18(11-23)24-19(26)15-10-13(2-4-16(15)21)30(27,28)25-5-7-29-8-6-25/h1-4,9-10,18H,5-8H2,(H,24,26).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide?
N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide has a molecular weight of 439.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 56536851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).