4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid

C17H17NO4S — CID 110780398

IUPAC4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C17H17NO4S/c19-17(20)14-6-8-16(9-7-14)23(21,22)18-11-12-4-5-13-2-1-3-15(13)10-12/h4-10,18H,1-3,11H2,(H,19,20)
InChIKeyKNPYWILYGCNQGU-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.35
Rot. Bonds5

About 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid

4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid (PubChem CID 110780398) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid
PubChem CID110780398
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C17H17NO4S/c19-17(20)14-6-8-16(9-7-14)23(21,22)18-11-12-4-5-13-2-1-3-15(13)10-12/h4-10,18H,1-3,11H2,(H,19,20)
InChIKeyKNPYWILYGCNQGU-UHFFFAOYSA-N
XLogP2.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26531885
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26540045
N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 35764559
N-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 39984880
N-[(4-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110405168
N-(furan-3-ylmethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 47204540
N-[[4-(diethylaminomethyl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26541394
N-(2,3-dihydro-1H-inden-5-ylmethyl)-1-phenylmethanesulfonamide
CID 110780394
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9474741

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid (CID 110780398) is 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid?
The InChIKey is KNPYWILYGCNQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(20)14-6-8-16(9-7-14)23(21,22)18-11-12-4-5-13-2-1-3-15(13)10-12/h4-10,18H,1-3,11H2,(H,19,20).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid?
4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 110780398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).