2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide

C26H19FN4O3S — CID 88883188

IUPAC2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(N=O)cc2C(=O)Nc2ccc(-c3ccccc3S)cc2F)c1
InChIInChI=1S/C26H19FN4O3S/c27-21-13-15(19-6-1-2-7-24(19)35)8-10-22(21)30-26(32)20-14-17(31-33)9-11-23(20)34-18-5-3-4-16(12-18)25(28)29/h1-14,35H,(H3,28,29)(H,30,32)
InChIKeyHVQFNHBRONMUSZ-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.51
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide

2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide (PubChem CID 88883188) has the molecular formula C26H19FN4O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide
PubChem CID88883188
Molecular FormulaC26H19FN4O3S
Molecular Weight486.53 g/mol
Exact Mass486.12
IUPAC Name2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(N=O)cc2C(=O)Nc2ccc(-c3ccccc3S)cc2F)c1
InChIInChI=1S/C26H19FN4O3S/c27-21-13-15(19-6-1-2-7-24(19)35)8-10-22(21)30-26(32)20-14-17(31-33)9-11-23(20)34-18-5-3-4-16(12-18)25(28)29/h1-14,35H,(H3,28,29)(H,30,32)
InChIKeyHVQFNHBRONMUSZ-UHFFFAOYSA-N
XLogP6.51
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide
CID 70670862
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide
CID 157373895
1-N,3-N-bis(2-fluoro-4-nitrosophenyl)-4-methoxybenzene-1,3-dicarboxamide
CID 141157229
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
CID 70670944
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
N-[2-fluoro-4-[2-hydroxy-3-(3-methoxyphenyl)phenyl]phenyl]acetamide
CID 166167308
methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
CID 135601296
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
methyl 4-[(3-carbamimidoylphenoxy)methyl]-2-(3-carbamimidoylphenyl)benzoate
CID 142051772

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide (CID 88883188) is 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide is [H]/N=C(\N)c1cccc(Oc2ccc(N=O)cc2C(=O)Nc2ccc(-c3ccccc3S)cc2F)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide?
The InChIKey is HVQFNHBRONMUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3S/c27-21-13-15(19-6-1-2-7-24(19)35)8-10-22(21)30-26(32)20-14-17(31-33)9-11-23(20)34-18-5-3-4-16(12-18)25(28)29/h1-14,35H,(H3,28,29)(H,30,32).
What are the key properties of 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide?
2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide has a molecular weight of 486.53 g/mol, XLogP of 6.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide is sourced from PubChem (CID 88883188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).