3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid

C18H19NO4S — CID 166239296

IUPAC3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCC2CCc3ccccc32)c1
InChIInChI=1S/C18H19NO4S/c20-18(21)15-6-3-4-13(10-15)12-24(22,23)19-11-16-9-8-14-5-1-2-7-17(14)16/h1-7,10,16,19H,8-9,11-12H2,(H,20,21)
InChIKeySKKACAUWZFWORH-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.53
Rot. Bonds6

About 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid

3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid (PubChem CID 166239296) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid
PubChem CID166239296
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCC2CCc3ccccc32)c1
InChIInChI=1S/C18H19NO4S/c20-18(21)15-6-3-4-13(10-15)12-24(22,23)19-11-16-9-8-14-5-1-2-7-17(14)16/h1-7,10,16,19H,8-9,11-12H2,(H,20,21)
InChIKeySKKACAUWZFWORH-UHFFFAOYSA-N
XLogP2.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63713772
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CID 107416749
1-(3-aminophenyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)methanesulfonamide
CID 61116120
3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid
CID 57010969
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-[(3-hydroxy-2,2-dimethylcyclobutyl)sulfamoylmethyl]benzoic acid
CID 114628915
(1S)-1-benzyl-2,3-dihydro-1H-indene
CID 134957742
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
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CID 61403731

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid (CID 166239296) is 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NCC2CCc3ccccc32)c1.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid?
The InChIKey is SKKACAUWZFWORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-18(21)15-6-3-4-13(10-15)12-24(22,23)19-11-16-9-8-14-5-1-2-7-17(14)16/h1-7,10,16,19H,8-9,11-12H2,(H,20,21).
What are the key properties of 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid?
3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 166239296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).