7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C15H21NO4S — CID 140640483

IUPAC7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCCS(=O)(=O)NC1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H21NO4S/c1-2-3-8-21(19,20)16-14-7-6-11-4-5-12(15(17)18)9-13(11)10-14/h4-5,9,14,16H,2-3,6-8,10H2,1H3,(H,17,18)
InChIKeyXGTTXEFKWNYGTH-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.96
Rot. Bonds6

About 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 140640483) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID140640483
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCCCCS(=O)(=O)NC1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C15H21NO4S/c1-2-3-8-21(19,20)16-14-7-6-11-4-5-12(15(17)18)9-13(11)10-14/h4-5,9,14,16H,2-3,6-8,10H2,1H3,(H,17,18)
InChIKeyXGTTXEFKWNYGTH-UHFFFAOYSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 140640483) is 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CCCCS(=O)(=O)NC1CCc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is XGTTXEFKWNYGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-3-8-21(19,20)16-14-7-6-11-4-5-12(15(17)18)9-13(11)10-14/h4-5,9,14,16H,2-3,6-8,10H2,1H3,(H,17,18).
What are the key properties of 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylsulfonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 140640483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).