1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide

C23H22N2O5S — CID 71174077

IUPAC1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H22N2O5S/c1-14-2-6-17(13-19(14)15-3-7-18(8-4-15)31(24,29)30)25-22(28)23(10-11-23)16-5-9-20(26)21(27)12-16/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyDXUDAHKCMSZLMR-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.39
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide

1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 71174077) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
PubChem CID71174077
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Name1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H22N2O5S/c1-14-2-6-17(13-19(14)15-3-7-18(8-4-15)31(24,29)30)25-22(28)23(10-11-23)16-5-9-20(26)21(27)12-16/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyDXUDAHKCMSZLMR-UHFFFAOYSA-N
XLogP3.39
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide (CID 71174077) is 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc(O)c(O)c3)CC2)cc1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is DXUDAHKCMSZLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-14-2-6-17(13-19(14)15-3-7-18(8-4-15)31(24,29)30)25-22(28)23(10-11-23)16-5-9-20(26)21(27)12-16/h2-9,12-13,26-27H,10-11H2,1H3,(H,25,28)(H2,24,29,30).
What are the key properties of 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide?
1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71174077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).