1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea

C23H23N5O3S — CID 12018524

IUPAC1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C23H23N5O3S/c24-22(25)17-6-3-7-20(14-17)27-23(29)26-19-8-10-21(11-9-19)32(30,31)28-13-12-16-4-1-2-5-18(16)15-28/h1-11,14H,12-13,15H2,(H3,24,25)(H2,26,27,29)
InChIKeyDSWZRMGWEQVGTR-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.36
Rot. Bonds5

About 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea

1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea (PubChem CID 12018524) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea
PubChem CID12018524
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1
InChIInChI=1S/C23H23N5O3S/c24-22(25)17-6-3-7-20(14-17)27-23(29)26-19-8-10-21(11-9-19)32(30,31)28-13-12-16-4-1-2-5-18(16)15-28/h1-11,14H,12-13,15H2,(H3,24,25)(H2,26,27,29)
InChIKeyDSWZRMGWEQVGTR-UHFFFAOYSA-N
XLogP3.36
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.36
H-Bond Donors ≤ 54
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-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea (CID 12018524) is 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
The InChIKey is DSWZRMGWEQVGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c24-22(25)17-6-3-7-20(14-17)27-23(29)26-19-8-10-21(11-9-19)32(30,31)28-13-12-16-4-1-2-5-18(16)15-28/h1-11,14H,12-13,15H2,(H3,24,25)(H2,26,27,29).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea?
1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea has a molecular weight of 449.54 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]urea is sourced from PubChem (CID 12018524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).