1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea

C21H22N6O5S2 — CID 20872445

IUPAC1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C21H22N6O5S2/c22-20(23)15-3-1-4-16(11-15)26-21(28)27-17-5-2-6-19(12-17)34(31,32)25-13-14-7-9-18(10-8-14)33(24,29)30/h1-12,25H,13H2,(H3,22,23)(H2,24,29,30)(H2,26,27,28)
InChIKeyXCXQQTUGUZZFAI-UHFFFAOYSA-N
MW502.58 g/mol
LogP1.74
Rot. Bonds8

About 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea

1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea (PubChem CID 20872445) has the molecular formula C21H22N6O5S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea
PubChem CID20872445
Molecular FormulaC21H22N6O5S2
Molecular Weight502.58 g/mol
Exact Mass502.11
IUPAC Name1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)c1
InChIInChI=1S/C21H22N6O5S2/c22-20(23)15-3-1-4-16(11-15)26-21(28)27-17-5-2-6-19(12-17)34(31,32)25-13-14-7-9-18(10-8-14)33(24,29)30/h1-12,25H,13H2,(H3,22,23)(H2,24,29,30)(H2,26,27,28)
InChIKeyXCXQQTUGUZZFAI-UHFFFAOYSA-N
XLogP1.74
TPSA197.33 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 51.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea (CID 20872445) is 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea?
The InChIKey is XCXQQTUGUZZFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S2/c22-20(23)15-3-1-4-16(11-15)26-21(28)27-17-5-2-6-19(12-17)34(31,32)25-13-14-7-9-18(10-8-14)33(24,29)30/h1-12,25H,13H2,(H3,22,23)(H2,24,29,30)(H2,26,27,28).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea?
1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea has a molecular weight of 502.58 g/mol, XLogP of 1.74, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea is sourced from PubChem (CID 20872445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).