2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C17H17NO4S — CID 6102685

IUPAC2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2
InChIInChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
InChIKeyRRXVUYHFDBLTEL-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.06
Rot. Bonds4

About 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 6102685) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID6102685
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2
InChIInChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
InChIKeyRRXVUYHFDBLTEL-UHFFFAOYSA-N
XLogP3.06
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 6102685) is 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2c1CCCC2.
What is the InChIKey of 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is RRXVUYHFDBLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20).
What are the key properties of 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 6102685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).