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

C23H29N3O4S — CID 11676623

IUPAC2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCNCC2)ccc2c1CCCC2
InChIInChI=1S/C23H29N3O4S/c27-23(28)22-18-6-2-1-5-17(18)9-10-20(22)26-31(29,30)21-8-4-3-7-19(21)25-15-16-11-13-24-14-12-16/h3-4,7-10,16,24-26H,1-2,5-6,11-15H2,(H,27,28)
InChIKeyNRQKARIDTCOQQW-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.48
Rot. Bonds7

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

2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11676623) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11676623
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCNCC2)ccc2c1CCCC2
InChIInChI=1S/C23H29N3O4S/c27-23(28)22-18-6-2-1-5-17(18)9-10-20(22)26-31(29,30)21-8-4-3-7-19(21)25-15-16-11-13-24-14-12-16/h3-4,7-10,16,24-26H,1-2,5-6,11-15H2,(H,27,28)
InChIKeyNRQKARIDTCOQQW-UHFFFAOYSA-N
XLogP3.48
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(piperidin-4-ylmethylamino)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-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11676623) is 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2NCC2CCNCC2)ccc2c1CCCC2.
What is the InChIKey of 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is NRQKARIDTCOQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-23(28)22-18-6-2-1-5-17(18)9-10-20(22)26-31(29,30)21-8-4-3-7-19(21)25-15-16-11-13-24-14-12-16/h3-4,7-10,16,24-26H,1-2,5-6,11-15H2,(H,27,28).
What are the key properties of 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(piperidin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11676623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).