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

C25H33N3O4S — CID 11503764

IUPAC2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2)ccc2c1CCCC2
InChIInChI=1S/C25H33N3O4S/c29-25(30)24-20-10-3-2-9-19(20)13-14-22(24)27-33(31,32)23-12-5-4-11-21(23)26-15-8-18-28-16-6-1-7-17-28/h4-5,11-14,26-27H,1-3,6-10,15-18H2,(H,29,30)
InChIKeyRTRXMZICIAUILM-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.35
Rot. Bonds9

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

2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11503764) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11503764
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2)ccc2c1CCCC2
InChIInChI=1S/C25H33N3O4S/c29-25(30)24-20-10-3-2-9-19(20)13-14-22(24)27-33(31,32)23-12-5-4-11-21(23)26-15-8-18-28-16-6-1-7-17-28/h4-5,11-14,26-27H,1-3,6-10,15-18H2,(H,29,30)
InChIKeyRTRXMZICIAUILM-UHFFFAOYSA-N
XLogP4.35
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.35
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-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11503764) is 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCCC2)ccc2c1CCCC2.
What is the InChIKey of 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is RTRXMZICIAUILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c29-25(30)24-20-10-3-2-9-19(20)13-14-22(24)27-33(31,32)23-12-5-4-11-21(23)26-15-8-18-28-16-6-1-7-17-28/h4-5,11-14,26-27H,1-3,6-10,15-18H2,(H,29,30).
What are the key properties of 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 471.62 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-piperidin-1-ylpropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11503764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).