2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide

C28H26FN5O3S — CID 142029949

IUPAC2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(N(C)C(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c2ccccc2)c1
InChIInChI=1S/C28H26FN5O3S/c1-34(21-11-7-10-20(16-21)27(30)31)26(18-8-3-2-4-9-18)28(35)33-24-15-14-19(17-23(24)29)22-12-5-6-13-25(22)38(32,36)37/h2-17,26H,1H3,(H3,30,31)(H,33,35)(H2,32,36,37)
InChIKeyHXBGXDPWTCQQST-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.24
Rot. Bonds8

About 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide

2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide (PubChem CID 142029949) has the molecular formula C28H26FN5O3S and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
PubChem CID142029949
Molecular FormulaC28H26FN5O3S
Molecular Weight531.61 g/mol
Exact Mass531.17
IUPAC Name2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
SMILES[H]/N=C(\N)c1cccc(N(C)C(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c2ccccc2)c1
InChIInChI=1S/C28H26FN5O3S/c1-34(21-11-7-10-20(16-21)27(30)31)26(18-8-3-2-4-9-18)28(35)33-24-15-14-19(17-23(24)29)22-12-5-6-13-25(22)38(32,36)37/h2-17,26H,1H3,(H3,30,31)(H,33,35)(H2,32,36,37)
InChIKeyHXBGXDPWTCQQST-UHFFFAOYSA-N
XLogP4.24
TPSA142.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
CID 142012304
methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide
CID 70091395
3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
CID 175240904
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
CID 10580396
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
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
3-(3-carbamimidoylphenyl)-5-methyl-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 21218735
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide (CID 142029949) is 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide is [H]/N=C(\N)c1cccc(N(C)C(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c2ccccc2)c1.
What is the InChIKey of 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
The InChIKey is HXBGXDPWTCQQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3S/c1-34(21-11-7-10-20(16-21)27(30)31)26(18-8-3-2-4-9-18)28(35)33-24-15-14-19(17-23(24)29)22-12-5-6-13-25(22)38(32,36)37/h2-17,26H,1H3,(H3,30,31)(H,33,35)(H2,32,36,37).
What are the key properties of 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide has a molecular weight of 531.61 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 142029949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).