4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid

C25H23NO5S — CID 177372392

IUPAC4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(C2=CC(C)(C)Oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C25H23NO5S/c1-16-4-6-17(7-5-16)22-15-25(2,3)31-23-13-10-19(14-21(22)23)26-32(29,30)20-11-8-18(9-12-20)24(27)28/h4-15,26H,1-3H3,(H,27,28)
InChIKeyHJGHWKJMGWNFPU-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.10
Rot. Bonds5

About 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid

4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid (PubChem CID 177372392) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid
PubChem CID177372392
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid
SMILESCc1ccc(C2=CC(C)(C)Oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C25H23NO5S/c1-16-4-6-17(7-5-16)22-15-25(2,3)31-23-13-10-19(14-21(22)23)26-32(29,30)20-11-8-18(9-12-20)24(27)28/h4-15,26H,1-3H3,(H,27,28)
InChIKeyHJGHWKJMGWNFPU-UHFFFAOYSA-N
XLogP5.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid (CID 177372392) is 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid is Cc1ccc(C2=CC(C)(C)Oc3ccc(NS(=O)(=O)c4ccc(C(=O)O)cc4)cc32)cc1.
What is the InChIKey of 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid?
The InChIKey is HJGHWKJMGWNFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-16-4-6-17(7-5-16)22-15-25(2,3)31-23-13-10-19(14-21(22)23)26-32(29,30)20-11-8-18(9-12-20)24(27)28/h4-15,26H,1-3H3,(H,27,28).
What are the key properties of 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid?
4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid has a molecular weight of 449.53 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dimethyl-4-(4-methylphenyl)chromen-6-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 177372392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).