6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid

C27H31N3O6S — CID 22471851

IUPAC6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(S(=O)(=O)Nc3ccc(-n4ccn(CCCC5CCCC5)c4=O)cc3)ccc2O1
InChIInChI=1S/C27H31N3O6S/c31-26(32)25-13-7-20-18-23(12-14-24(20)36-25)37(34,35)28-21-8-10-22(11-9-21)30-17-16-29(27(30)33)15-3-6-19-4-1-2-5-19/h8-12,14,16-19,25,28H,1-7,13,15H2,(H,31,32)
InChIKeyOKPUNTRBCUXVIO-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.19
Rot. Bonds9

About 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid

6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 22471851) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID22471851
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(S(=O)(=O)Nc3ccc(-n4ccn(CCCC5CCCC5)c4=O)cc3)ccc2O1
InChIInChI=1S/C27H31N3O6S/c31-26(32)25-13-7-20-18-23(12-14-24(20)36-25)37(34,35)28-21-8-10-22(11-9-21)30-17-16-29(27(30)33)15-3-6-19-4-1-2-5-19/h8-12,14,16-19,25,28H,1-7,13,15H2,(H,31,32)
InChIKeyOKPUNTRBCUXVIO-UHFFFAOYSA-N
XLogP4.19
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 22471851) is 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid is O=C(O)C1CCc2cc(S(=O)(=O)Nc3ccc(-n4ccn(CCCC5CCCC5)c4=O)cc3)ccc2O1.
What is the InChIKey of 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is OKPUNTRBCUXVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c31-26(32)25-13-7-20-18-23(12-14-24(20)36-25)37(34,35)28-21-8-10-22(11-9-21)30-17-16-29(27(30)33)15-3-6-19-4-1-2-5-19/h8-12,14,16-19,25,28H,1-7,13,15H2,(H,31,32).
What are the key properties of 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 525.63 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 22471851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).