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

C25H33N3O5S — CID 11576736

IUPAC2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H33N3O5S/c1-3-28(4-2)17-9-16-26-24(29)20-12-7-8-13-22(20)34(32,33)27-21-15-14-18-10-5-6-11-19(18)23(21)25(30)31/h7-8,12-15,27H,3-6,9-11,16-17H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyXTJAYKBOSNYFFD-UHFFFAOYSA-N
MW487.62 g/mol
LogP3.53
Rot. Bonds11

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

2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11576736) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11576736
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H33N3O5S/c1-3-28(4-2)17-9-16-26-24(29)20-12-7-8-13-22(20)34(32,33)27-21-15-14-18-10-5-6-11-19(18)23(21)25(30)31/h7-8,12-15,27H,3-6,9-11,16-17H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyXTJAYKBOSNYFFD-UHFFFAOYSA-N
XLogP3.53
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.53
H-Bond Donors ≤ 53
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)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11576736) is 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is XTJAYKBOSNYFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-3-28(4-2)17-9-16-26-24(29)20-12-7-8-13-22(20)34(32,33)27-21-15-14-18-10-5-6-11-19(18)23(21)25(30)31/h7-8,12-15,27H,3-6,9-11,16-17H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 487.62 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(diethylamino)propylcarbamoyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11576736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).