2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

C26H21ClN4O4S — CID 22596395

IUPAC2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C26H21ClN4O4S/c27-18-10-13-23(35-20-5-3-4-17(14-20)25(28)29)22(15-18)26(32)31-19-11-8-16(9-12-19)21-6-1-2-7-24(21)36(30,33)34/h1-15H,(H3,28,29)(H,31,32)(H2,30,33,34)
InChIKeyGIMYYUSGVPGFHW-UHFFFAOYSA-N
MW521.00 g/mol
LogP4.98
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide

2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (PubChem CID 22596395) has the molecular formula C26H21ClN4O4S and a molecular weight of 521.00 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
PubChem CID22596395
Molecular FormulaC26H21ClN4O4S
Molecular Weight521.00 g/mol
Exact Mass520.10
IUPAC Name2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C26H21ClN4O4S/c27-18-10-13-23(35-20-5-3-4-17(14-20)25(28)29)22(15-18)26(32)31-19-11-8-16(9-12-19)21-6-1-2-7-24(21)36(30,33)34/h1-15H,(H3,28,29)(H,31,32)(H2,30,33,34)
InChIKeyGIMYYUSGVPGFHW-UHFFFAOYSA-N
XLogP4.98
TPSA148.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.98
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-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
2-[3-(1-aminoethenyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 142082839
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 73460716
2-(3-isocyanophenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 59871651
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
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
4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide
CID 70670862
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
2-(3-carbamimidoyl-4-fluorophenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyridine-4-carboxamide
CID 10300003
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide (CID 22596395) is 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is [H]/N=C(\N)c1cccc(Oc2ccc(Cl)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
The InChIKey is GIMYYUSGVPGFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O4S/c27-18-10-13-23(35-20-5-3-4-17(14-20)25(28)29)22(15-18)26(32)31-19-11-8-16(9-12-19)21-6-1-2-7-24(21)36(30,33)34/h1-15H,(H3,28,29)(H,31,32)(H2,30,33,34).
What are the key properties of 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide?
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide has a molecular weight of 521.00 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide is sourced from PubChem (CID 22596395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).