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

C25H31N3O5S — CID 11533183

IUPAC2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(CCCN1CCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31N3O5S/c29-23(12-7-17-28-15-5-6-16-28)26-20-10-3-4-11-22(20)34(32,33)27-21-14-13-18-8-1-2-9-19(18)24(21)25(30)31/h3-4,10-11,13-14,27H,1-2,5-9,12,15-17H2,(H,26,29)(H,30,31)
InChIKeyPGXQGVHNPOQAGX-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.88
Rot. Bonds9

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

2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11533183) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11533183
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(CCCN1CCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31N3O5S/c29-23(12-7-17-28-15-5-6-16-28)26-20-10-3-4-11-22(20)34(32,33)27-21-14-13-18-8-1-2-9-19(18)24(21)25(30)31/h3-4,10-11,13-14,27H,1-2,5-9,12,15-17H2,(H,26,29)(H,30,31)
InChIKeyPGXQGVHNPOQAGX-UHFFFAOYSA-N
XLogP3.88
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11533183) is 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(CCCN1CCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is PGXQGVHNPOQAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c29-23(12-7-17-28-15-5-6-16-28)26-20-10-3-4-11-22(20)34(32,33)27-21-14-13-18-8-1-2-9-19(18)24(21)25(30)31/h3-4,10-11,13-14,27H,1-2,5-9,12,15-17H2,(H,26,29)(H,30,31).
What are the key properties of 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-pyrrolidin-1-ylbutanoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11533183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).