N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide

C21H18FN3O3S — CID 170860750

IUPACN-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide
SMILESNCC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FN3O3S/c22-17-10-6-16(7-11-17)21(25-29(27,28)19-4-2-1-3-5-19)24-18-12-8-15(9-13-18)20(26)14-23/h1-13H,14,23H2,(H,24,25)
InChIKeyHTCQGJYBZOVBKZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.21
Rot. Bonds6

About N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide

N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide (PubChem CID 170860750) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide.

Molecular Properties

Compound NameN-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide
PubChem CID170860750
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC NameN-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide
SMILESNCC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H18FN3O3S/c22-17-10-6-16(7-11-17)21(25-29(27,28)19-4-2-1-3-5-19)24-18-12-8-15(9-13-18)20(26)14-23/h1-13H,14,23H2,(H,24,25)
InChIKeyHTCQGJYBZOVBKZ-UHFFFAOYSA-N
XLogP3.21
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

N'-(benzenesulfonyl)-4-fluoro-N-phenylbenzenecarboximidamide
CID 2177177
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
4-[[(Z)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoic acid
CID 6156703
N'-(4-fluorophenyl)sulfonyl-N-pyridin-2-ylbenzenecarboximidamide
CID 6024373
N'-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 6195854
N'-(benzenesulfonyl)-N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-4-fluorobenzenecarboximidamide
CID 3394950
(1E)-N-(benzenesulfonyl)-4-fluorobenzenecarboximidoyl chloride
CID 18871869
N'-(4-chlorophenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 2950669
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727
1-[[N'-(benzenesulfonyl)-N-[(4-fluorophenyl)carbamothioylamino]carbamimidoyl]amino]-3-(4-fluorophenyl)thiourea
CID 2803774
N'-(4-methylphenyl)sulfonyl-N-[4-[[4-[[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]phenyl]methyl]phenyl]benzenecarboximidamide
CID 4704513
butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
CID 6195846

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide?
The IUPAC name of N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide (CID 170860750) is N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide.
What is the SMILES notation for N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide?
The canonical SMILES for N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide is NCC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide?
The InChIKey is HTCQGJYBZOVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-17-10-6-16(7-11-17)21(25-29(27,28)19-4-2-1-3-5-19)24-18-12-8-15(9-13-18)20(26)14-23/h1-13H,14,23H2,(H,24,25).
What are the key properties of N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide?
N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide has a molecular weight of 411.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoacetyl)phenyl]-N'-(benzenesulfonyl)-4-fluorobenzenecarboximidamide is sourced from PubChem (CID 170860750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).