4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid

C17H17NO5S — CID 110709324

IUPAC4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c19-17(20)12-5-7-14(8-6-12)24(21,22)18-11-13-9-10-23-16-4-2-1-3-15(13)16/h1-8,13,18H,9-11H2,(H,19,20)
InChIKeyZKHYISIBYFYPCB-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.23
Rot. Bonds5

About 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid

4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid (PubChem CID 110709324) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid
PubChem CID110709324
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c19-17(20)12-5-7-14(8-6-12)24(21,22)18-11-13-9-10-23-16-4-2-1-3-15(13)16/h1-8,13,18H,9-11H2,(H,19,20)
InChIKeyZKHYISIBYFYPCB-UHFFFAOYSA-N
XLogP2.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)benzenesulfonamide
CID 110751853
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 126766920
2-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)benzenesulfonamide
CID 110709330
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 126795649
4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid
CID 104768077
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
N-(3,4-dihydro-2H-chromen-4-yl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 46679708
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768885
1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid
CID 104768952

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid (CID 110709324) is 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCC2CCOc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid?
The InChIKey is ZKHYISIBYFYPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-17(20)12-5-7-14(8-6-12)24(21,22)18-11-13-9-10-23-16-4-2-1-3-15(13)16/h1-8,13,18H,9-11H2,(H,19,20).
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid?
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 110709324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).