4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid

C26H25NO4S — CID 19034391

IUPAC4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid
SMILESCC1(C)C=CC=C(c2c(NS(=O)(=O)Cc3ccc(C(=O)O)cc3)ccc3ccccc23)C1
InChIInChI=1S/C26H25NO4S/c1-26(2)15-5-7-21(16-26)24-22-8-4-3-6-19(22)13-14-23(24)27-32(30,31)17-18-9-11-20(12-10-18)25(28)29/h3-15,27H,16-17H2,1-2H3,(H,28,29)
InChIKeyKDVUDGZAMMAFNL-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.85
Rot. Bonds6

About 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid

4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid (PubChem CID 19034391) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid
PubChem CID19034391
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Name4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid
SMILESCC1(C)C=CC=C(c2c(NS(=O)(=O)Cc3ccc(C(=O)O)cc3)ccc3ccccc23)C1
InChIInChI=1S/C26H25NO4S/c1-26(2)15-5-7-21(16-26)24-22-8-4-3-6-19(22)13-14-23(24)27-32(30,31)17-18-9-11-20(12-10-18)25(28)29/h3-15,27H,16-17H2,1-2H3,(H,28,29)
InChIKeyKDVUDGZAMMAFNL-UHFFFAOYSA-N
XLogP5.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid (CID 19034391) is 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid is CC1(C)C=CC=C(c2c(NS(=O)(=O)Cc3ccc(C(=O)O)cc3)ccc3ccccc23)C1.
What is the InChIKey of 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid?
The InChIKey is KDVUDGZAMMAFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-26(2)15-5-7-21(16-26)24-22-8-4-3-6-19(22)13-14-23(24)27-32(30,31)17-18-9-11-20(12-10-18)25(28)29/h3-15,27H,16-17H2,1-2H3,(H,28,29).
What are the key properties of 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid?
4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid has a molecular weight of 447.56 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5,5-dimethylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 19034391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).