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

C25H31N3O5S — CID 11496773

IUPAC2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(NCCN1CCCCC1)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31N3O5S/c29-24(26-14-17-28-15-6-1-7-16-28)20-10-4-5-11-22(20)34(32,33)27-21-13-12-18-8-2-3-9-19(18)23(21)25(30)31/h4-5,10-13,27H,1-3,6-9,14-17H2,(H,26,29)(H,30,31)
InChIKeyXRDHEAXJZUCXTL-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.28
Rot. Bonds8

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

2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11496773) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11496773
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(NCCN1CCCCC1)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H31N3O5S/c29-24(26-14-17-28-15-6-1-7-16-28)20-10-4-5-11-22(20)34(32,33)27-21-13-12-18-8-2-3-9-19(18)23(21)25(30)31/h4-5,10-13,27H,1-3,6-9,14-17H2,(H,26,29)(H,30,31)
InChIKeyXRDHEAXJZUCXTL-UHFFFAOYSA-N
XLogP3.28
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11496773) is 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(NCCN1CCCCC1)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is XRDHEAXJZUCXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c29-24(26-14-17-28-15-6-1-7-16-28)20-10-4-5-11-22(20)34(32,33)27-21-13-12-18-8-2-3-9-19(18)23(21)25(30)31/h4-5,10-13,27H,1-3,6-9,14-17H2,(H,26,29)(H,30,31).
What are the key properties of 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 485.61 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-piperidin-1-ylethylcarbamoyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11496773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).