2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C24H32N2O5S — CID 11633995

IUPAC2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C24H32N2O5S/c1-3-26(4-2)16-9-17-31-21-12-7-8-13-22(21)32(29,30)25-20-15-14-18-10-5-6-11-19(18)23(20)24(27)28/h7-8,12-15,25H,3-6,9-11,16-17H2,1-2H3,(H,27,28)
InChIKeyQFEHYLCTLSRBTJ-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.18
Rot. Bonds11

About 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11633995) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11633995
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C24H32N2O5S/c1-3-26(4-2)16-9-17-31-21-12-7-8-13-22(21)32(29,30)25-20-15-14-18-10-5-6-11-19(18)23(20)24(27)28/h7-8,12-15,25H,3-6,9-11,16-17H2,1-2H3,(H,27,28)
InChIKeyQFEHYLCTLSRBTJ-UHFFFAOYSA-N
XLogP4.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11633995) is 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCOc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is QFEHYLCTLSRBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-3-26(4-2)16-9-17-31-21-12-7-8-13-22(21)32(29,30)25-20-15-14-18-10-5-6-11-19(18)23(20)24(27)28/h7-8,12-15,25H,3-6,9-11,16-17H2,1-2H3,(H,27,28).
What are the key properties of 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 460.60 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(diethylamino)propoxy]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11633995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).