[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate

C24H26N4O5S — CID 142098690

IUPAC[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
SMILES[H]/N=C(\N)c1cccc(CN(CCOC)C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H26N4O5S/c1-32-14-13-28(16-17-5-4-6-19(15-17)23(25)26)24(29)33-20-11-9-18(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)
InChIKeyUHPUVRVWYSWVRL-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.93
Rot. Bonds9

About [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate

[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 142098690) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
PubChem CID142098690
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
SMILES[H]/N=C(\N)c1cccc(CN(CCOC)C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C24H26N4O5S/c1-32-14-13-28(16-17-5-4-6-19(15-17)23(25)26)24(29)33-20-11-9-18(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)
InChIKeyUHPUVRVWYSWVRL-UHFFFAOYSA-N
XLogP2.93
TPSA148.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.93
H-Bond Donors ≤ 53
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 [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate (CID 142098690) is [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate is [H]/N=C(\N)c1cccc(CN(CCOC)C(=O)Oc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is UHPUVRVWYSWVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-32-14-13-28(16-17-5-4-6-19(15-17)23(25)26)24(29)33-20-11-9-18(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31).
What are the key properties of [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate?
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 482.56 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 142098690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).