6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid

C14H19NO5S — CID 54054538

IUPAC6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)CCC(C(=O)O)O2
InChIInChI=1S/C14H19NO5S/c1-2-3-8-15-21(18,19)11-5-7-12-10(9-11)4-6-13(20-12)14(16)17/h5,7,9,13,15H,2-4,6,8H2,1H3,(H,16,17)
InChIKeyLVIGVMBMTSZBPP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.54
Rot. Bonds6

About 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid

6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 54054538) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID54054538
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCCNS(=O)(=O)c1ccc2c(c1)CCC(C(=O)O)O2
InChIInChI=1S/C14H19NO5S/c1-2-3-8-15-21(18,19)11-5-7-12-10(9-11)4-6-13(20-12)14(16)17/h5,7,9,13,15H,2-4,6,8H2,1H3,(H,16,17)
InChIKeyLVIGVMBMTSZBPP-UHFFFAOYSA-N
XLogP1.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-methyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 94865790
(2S)-6-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 70048394
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 69164409
6-[[4-[3-(3-cyclopentylpropyl)-2-oxoimidazol-1-yl]phenyl]sulfamoyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 22471851
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119965027
N-[5-(butylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 100553378
N-(3-butoxypropyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 32937376
N-[(2R)-2-acetyl-3,4-dihydro-2H-chromen-6-yl]propane-1-sulfonamide
CID 143014447
5-(butylsulfamoyl)-2-(propan-2-ylamino)benzoic acid
CID 99981853

Frequently Asked Questions

What is the IUPAC name of 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 54054538) is 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCCNS(=O)(=O)c1ccc2c(c1)CCC(C(=O)O)O2.
What is the InChIKey of 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is LVIGVMBMTSZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-2-3-8-15-21(18,19)11-5-7-12-10(9-11)4-6-13(20-12)14(16)17/h5,7,9,13,15H,2-4,6,8H2,1H3,(H,16,17).
What are the key properties of 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylsulfamoyl)-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 54054538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).