2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C25H34N2O4S — CID 11510884

IUPAC2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H34N2O4S/c1-3-27(4-2)18-10-9-13-20-12-6-8-15-23(20)32(30,31)26-22-17-16-19-11-5-7-14-21(19)24(22)25(28)29/h6,8,12,15-17,26H,3-5,7,9-11,13-14,18H2,1-2H3,(H,28,29)
InChIKeyBQMBKJNWEINKHF-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.73
Rot. Bonds11

About 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11510884) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11510884
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H34N2O4S/c1-3-27(4-2)18-10-9-13-20-12-6-8-15-23(20)32(30,31)26-22-17-16-19-11-5-7-14-21(19)24(22)25(28)29/h6,8,12,15-17,26H,3-5,7,9-11,13-14,18H2,1-2H3,(H,28,29)
InChIKeyBQMBKJNWEINKHF-UHFFFAOYSA-N
XLogP4.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11510884) is 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is BQMBKJNWEINKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-3-27(4-2)18-10-9-13-20-12-6-8-15-23(20)32(30,31)26-22-17-16-19-11-5-7-14-21(19)24(22)25(28)29/h6,8,12,15-17,26H,3-5,7,9-11,13-14,18H2,1-2H3,(H,28,29).
What are the key properties of 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 458.62 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(diethylamino)butyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11510884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).