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

C24H31N3O4S — CID 11510858

IUPAC2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2)ccc2c1CCCC2
InChIInChI=1S/C24H31N3O4S/c28-24(29)23-19-9-2-1-8-18(19)12-13-21(23)26-32(30,31)22-11-4-3-10-20(22)25-14-7-17-27-15-5-6-16-27/h3-4,10-13,25-26H,1-2,5-9,14-17H2,(H,28,29)
InChIKeyLRZQLQBTNUIRPV-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.96
Rot. Bonds9

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

2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11510858) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11510858
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2)ccc2c1CCCC2
InChIInChI=1S/C24H31N3O4S/c28-24(29)23-19-9-2-1-8-18(19)12-13-21(23)26-32(30,31)22-11-4-3-10-20(22)25-14-7-17-27-15-5-6-16-27/h3-4,10-13,25-26H,1-2,5-9,14-17H2,(H,28,29)
InChIKeyLRZQLQBTNUIRPV-UHFFFAOYSA-N
XLogP3.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.96
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-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11510858) is 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2)ccc2c1CCCC2.
What is the InChIKey of 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is LRZQLQBTNUIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c28-24(29)23-19-9-2-1-8-18(19)12-13-21(23)26-32(30,31)22-11-4-3-10-20(22)25-14-7-17-27-15-5-6-16-27/h3-4,10-13,25-26H,1-2,5-9,14-17H2,(H,28,29).
What are the key properties of 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 457.60 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11510858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).