4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide

C19H18FN5O3S — CID 49422917

IUPAC4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)ccc1F
InChIInChI=1S/C19H18FN5O3S/c1-3-10-21-29(27,28)17-11-14(6-9-16(17)20)19(26)23-15-7-4-13(5-8-15)18-22-12(2)24-25-18/h3-9,11,21H,1,10H2,2H3,(H,23,26)(H,22,24,25)
InChIKeySNFSNKDBKMMINF-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.64
Rot. Bonds7

About 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide

4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide (PubChem CID 49422917) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
PubChem CID49422917
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)ccc1F
InChIInChI=1S/C19H18FN5O3S/c1-3-10-21-29(27,28)17-11-14(6-9-16(17)20)19(26)23-15-7-4-13(5-8-15)18-22-12(2)24-25-18/h3-9,11,21H,1,10H2,2H3,(H,23,26)(H,22,24,25)
InChIKeySNFSNKDBKMMINF-UHFFFAOYSA-N
XLogP2.64
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-prop-2-enyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47162107
4-chloro-N-(3-chloro-4-fluorophenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9165964
2-fluoro-5-[[(4-fluorobenzoyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 55581588
4-chloro-N-(3,4-dimethylphenyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 9416108
2-(3,4-difluorophenyl)sulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 49423914
4-fluoro-3-(prop-2-enylsulfamoyl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 126479526
N-(4-carbamoylphenyl)-4-chloro-3-(prop-2-enylsulfamoyl)benzamide
CID 9441812
2-methyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-sulfamoylbenzamide
CID 49424419
4-[4-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenoxy]benzamide
CID 56548127
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47089420
2-fluoro-5-(piperidine-1-carbonyl)-N-prop-2-enylbenzenesulfonamide
CID 134004887
2-[3-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]phenyl]acetic acid
CID 167853726

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide (CID 49422917) is 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)ccc1F.
What is the InChIKey of 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is SNFSNKDBKMMINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c1-3-10-21-29(27,28)17-11-14(6-9-16(17)20)19(26)23-15-7-4-13(5-8-15)18-22-12(2)24-25-18/h3-9,11,21H,1,10H2,2H3,(H,23,26)(H,22,24,25).
What are the key properties of 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide?
4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 415.45 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 49422917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).