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

C25H32N4O5S — CID 11504270

IUPAC2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(NCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H32N4O5S/c30-24(31)23-19-9-3-2-8-18(19)12-13-21(23)28-35(33,34)22-11-5-4-10-20(22)27-25(32)26-14-17-29-15-6-1-7-16-29/h4-5,10-13,28H,1-3,6-9,14-17H2,(H,30,31)(H2,26,27,32)
InChIKeyBMJWGPQATNXASR-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.67
Rot. Bonds8

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

2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11504270) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11504270
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(NCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C25H32N4O5S/c30-24(31)23-19-9-3-2-8-18(19)12-13-21(23)28-35(33,34)22-11-5-4-10-20(22)27-25(32)26-14-17-29-15-6-1-7-16-29/h4-5,10-13,28H,1-3,6-9,14-17H2,(H,30,31)(H2,26,27,32)
InChIKeyBMJWGPQATNXASR-UHFFFAOYSA-N
XLogP3.67
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11504270) is 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is O=C(NCCN1CCCCC1)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is BMJWGPQATNXASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c30-24(31)23-19-9-3-2-8-18(19)12-13-21(23)28-35(33,34)22-11-5-4-10-20(22)27-25(32)26-14-17-29-15-6-1-7-16-29/h4-5,10-13,28H,1-3,6-9,14-17H2,(H,30,31)(H2,26,27,32).
What are the key properties of 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 500.62 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-piperidin-1-ylethylcarbamoylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11504270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).