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

C28H41N3O4S — CID 11533642

IUPAC2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCCCN(CCCC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C28H41N3O4S/c1-3-5-19-31(20-6-4-2)21-11-18-29-24-14-9-10-15-26(24)36(34,35)30-25-17-16-22-12-7-8-13-23(22)27(25)28(32)33/h9-10,14-17,29-30H,3-8,11-13,18-21H2,1-2H3,(H,32,33)
InChIKeyHUNXNCJAZUBETG-UHFFFAOYSA-N
MW515.72 g/mol
LogP5.77
Rot. Bonds15

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

2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11533642) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11533642
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCCCN(CCCC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C28H41N3O4S/c1-3-5-19-31(20-6-4-2)21-11-18-29-24-14-9-10-15-26(24)36(34,35)30-25-17-16-22-12-7-8-13-23(22)27(25)28(32)33/h9-10,14-17,29-30H,3-8,11-13,18-21H2,1-2H3,(H,32,33)
InChIKeyHUNXNCJAZUBETG-UHFFFAOYSA-N
XLogP5.77
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 55.77
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-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11533642) is 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCCCN(CCCC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is HUNXNCJAZUBETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-3-5-19-31(20-6-4-2)21-11-18-29-24-14-9-10-15-26(24)36(34,35)30-25-17-16-22-12-7-8-13-23(22)27(25)28(32)33/h9-10,14-17,29-30H,3-8,11-13,18-21H2,1-2H3,(H,32,33).
What are the key properties of 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 515.72 g/mol, XLogP of 5.77, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(dibutylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11533642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).