1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea

C21H21N5O3S — CID 20872514

IUPAC1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C21H21N5O3S/c22-20(23)16-9-11-17(12-10-16)25-21(27)26-18-7-4-8-19(13-18)30(28,29)24-14-15-5-2-1-3-6-15/h1-13,24H,14H2,(H3,22,23)(H2,25,26,27)
InChIKeyYYVICJMWTSMODH-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.09
Rot. Bonds7

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

1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea (PubChem CID 20872514) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea.

Molecular Properties

Compound Name1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea
PubChem CID20872514
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea
SMILES[H]/N=C(\N)c1ccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C21H21N5O3S/c22-20(23)16-9-11-17(12-10-16)25-21(27)26-18-7-4-8-19(13-18)30(28,29)24-14-15-5-2-1-3-6-15/h1-13,24H,14H2,(H3,22,23)(H2,25,26,27)
InChIKeyYYVICJMWTSMODH-UHFFFAOYSA-N
XLogP3.09
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.09
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea?
The IUPAC name of 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea (CID 20872514) is 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea.
What is the SMILES notation for 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea?
The canonical SMILES for 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea is [H]/N=C(\N)c1ccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea?
The InChIKey is YYVICJMWTSMODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c22-20(23)16-9-11-17(12-10-16)25-21(27)26-18-7-4-8-19(13-18)30(28,29)24-14-15-5-2-1-3-6-15/h1-13,24H,14H2,(H3,22,23)(H2,25,26,27).
What are the key properties of 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea?
1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea has a molecular weight of 423.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylsulfamoyl)phenyl]-3-(4-carbamimidoylphenyl)urea is sourced from PubChem (CID 20872514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).