4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide

C20H20FN5O3S — CID 56547602

IUPAC4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)NC(Cn2cncn2)c2ccccc2)ccc1F
InChIInChI=1S/C20H20FN5O3S/c1-2-10-24-30(28,29)19-11-16(8-9-17(19)21)20(27)25-18(12-26-14-22-13-23-26)15-6-4-3-5-7-15/h2-9,11,13-14,18,24H,1,10,12H2,(H,25,27)
InChIKeyAXBGMHAVHJNYDB-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.05
Rot. Bonds9

About 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide

4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 56547602) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID56547602
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)NC(Cn2cncn2)c2ccccc2)ccc1F
InChIInChI=1S/C20H20FN5O3S/c1-2-10-24-30(28,29)19-11-16(8-9-17(19)21)20(27)25-18(12-26-14-22-13-23-26)15-6-4-3-5-7-15/h2-9,11,13-14,18,24H,1,10,12H2,(H,25,27)
InChIKeyAXBGMHAVHJNYDB-UHFFFAOYSA-N
XLogP2.05
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-4-methyl-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514812
3-acetamido-4-methyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]benzamide
CID 52514811
4-fluoro-N-prop-2-enyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47162107
2-fluoro-5-[[(4-fluorobenzoyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 55581588
1-(4-chlorophenyl)-2,5-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrole-3-carboxamide
CID 56547157
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 55913272
2,6-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 56827245
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
4-fluoro-3-(prop-2-enylsulfamoyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 126479526
N-(1-phenylbutyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 24547891
N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 99992535

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide (CID 56547602) is 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cc(C(=O)NC(Cn2cncn2)c2ccccc2)ccc1F.
What is the InChIKey of 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is AXBGMHAVHJNYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-2-10-24-30(28,29)19-11-16(8-9-17(19)21)20(27)25-18(12-26-14-22-13-23-26)15-6-4-3-5-7-15/h2-9,11,13-14,18,24H,1,10,12H2,(H,25,27).
What are the key properties of 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide?
4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 429.48 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 56547602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).