1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide

C21H18N8O3S — CID 10004529

IUPAC1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
InChIKeyRDSVRCGNSLPORJ-UHFFFAOYSA-N
MW462.50 g/mol
LogP1.51
Rot. Bonds6

About 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide (PubChem CID 10004529) has the molecular formula C21H18N8O3S and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
PubChem CID10004529
Molecular FormulaC21H18N8O3S
Molecular Weight462.50 g/mol
Exact Mass462.12
IUPAC Name1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)
InChIKeyRDSVRCGNSLPORJ-UHFFFAOYSA-N
XLogP1.51
TPSA182.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide (CID 10004529) is 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
The InChIKey is RDSVRCGNSLPORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide has a molecular weight of 462.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]tetrazole-5-carboxamide is sourced from PubChem (CID 10004529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).