N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide

C21H19FN4O3S — CID 73052015

IUPACN-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H19FN4O3S/c22-16-7-10-18(19(11-16)14-5-8-17(9-6-14)30(25,28)29)21(27)26-12-13-1-3-15(4-2-13)20(23)24/h1-11H,12H2,(H3,23,24)(H,26,27)(H2,25,28,29)
InChIKeyWUHHRIUUHNIYNA-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.35
Rot. Bonds6

About N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide

N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide (PubChem CID 73052015) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide
PubChem CID73052015
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C21H19FN4O3S/c22-16-7-10-18(19(11-16)14-5-8-17(9-6-14)30(25,28)29)21(27)26-12-13-1-3-15(4-2-13)20(23)24/h1-11H,12H2,(H3,23,24)(H,26,27)(H2,25,28,29)
InChIKeyWUHHRIUUHNIYNA-UHFFFAOYSA-N
XLogP2.35
TPSA139.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 759573
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-[(4-carbamimidoylphenyl)methyl]-2-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 73052178
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
2,3,4-trifluoro-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 17248737
N-[(4-cyanophenyl)methyl]-2-(4-sulfamoylphenyl)benzamide
CID 90070509
5-fluoro-N-[(4-sulfamoylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26643926
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
2-bromo-N-[(4-carbamothioylphenyl)methyl]-5-fluorobenzamide
CID 62309631
3-fluoro-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761105
N-[(4-carbamimidoylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 24856374

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide (CID 73052015) is N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ccc(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide?
The InChIKey is WUHHRIUUHNIYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-16-7-10-18(19(11-16)14-5-8-17(9-6-14)30(25,28)29)21(27)26-12-13-1-3-15(4-2-13)20(23)24/h1-11H,12H2,(H3,23,24)(H,26,27)(H2,25,28,29).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide?
N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide has a molecular weight of 426.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide is sourced from PubChem (CID 73052015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).