4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide

C17H13F5N2O3S — CID 138497943

IUPAC4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H13F5N2O3S/c18-11-12(19)14(21)16(15(22)13(11)20)28(26,27)24(10-5-6-10)7-8-1-3-9(4-2-8)17(23)25/h1-4,10H,5-7H2,(H2,23,25)
InChIKeyPIIPWZHKHLCMLL-UHFFFAOYSA-N
MW420.36 g/mol
LogP2.83
Rot. Bonds6

About 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide

4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide (PubChem CID 138497943) has the molecular formula C17H13F5N2O3S and a molecular weight of 420.36 g/mol. Its IUPAC name is 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide
PubChem CID138497943
Molecular FormulaC17H13F5N2O3S
Molecular Weight420.36 g/mol
Exact Mass420.06
IUPAC Name4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C17H13F5N2O3S/c18-11-12(19)14(21)16(15(22)13(11)20)28(26,27)24(10-5-6-10)7-8-1-3-9(4-2-8)17(23)25/h1-4,10H,5-7H2,(H2,23,25)
InChIKeyPIIPWZHKHLCMLL-UHFFFAOYSA-N
XLogP2.83
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 138498010
N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
CID 164953008
N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 138490646
4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzamide
CID 47129854
N-cyclobutyl-2,3,5-trifluoro-N-[(4-fluorophenyl)methyl]-4,6-dimethylbenzenesulfonamide
CID 138498077
4-[[cyclohexyl(methyl)amino]methyl]benzamide;hydrochloride
CID 166523994
4-[(4-carbamoylphenyl)methyl-cyclopropylamino]butanoic acid
CID 119134489
N-[(4-acetylphenyl)methyl]-N-benzyl-2,3,4,5-tetrafluorobenzenesulfonamide;N-[(4-acetylphenyl)methyl]-N-cyclopropyl-2,3,4,5-tetrafluorobenzenesulfonamide;N-[(4-acetylphenyl)methyl]-N-cyclopropyl-2,3,5,6-tetrafluorobenzenesulfonamide;N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-methylbenzenesulfonamide;N-[(4-acetylphenyl)methyl]-2,3,4,5,6-pentafluoro-N-propan-2-ylbenzenesulfonamide;N-[(4-acetylphenyl)methyl]-2,3,4,5-tetrafluoro-N-propan-2-ylbenzenesulfonamide
CID 164976968
4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid
CID 167922314
3-[(4-carbamoylphenyl)methyl-cyclopropylamino]propanoic acid
CID 60840216
4-[[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]-cyclopropylamino]methyl]benzamide
CID 38371562
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3,5-bis(trifluoromethyl)benzamide
CID 38371299

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide (CID 138497943) is 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide is NC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide?
The InChIKey is PIIPWZHKHLCMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N2O3S/c18-11-12(19)14(21)16(15(22)13(11)20)28(26,27)24(10-5-6-10)7-8-1-3-9(4-2-8)17(23)25/h1-4,10H,5-7H2,(H2,23,25).
What are the key properties of 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide?
4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide has a molecular weight of 420.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 138497943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).