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

C23H23N3O4S — CID 11539389

IUPAC2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCc2ccncc2)ccc2c1CCCC2
InChIInChI=1S/C23H23N3O4S/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/h3-4,7-14,25-26H,1-2,5-6,15H2,(H,27,28)
InChIKeyJHYUCKZDTDDZKD-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.07
Rot. Bonds7

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

2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11539389) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11539389
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2NCc2ccncc2)ccc2c1CCCC2
InChIInChI=1S/C23H23N3O4S/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/h3-4,7-14,25-26H,1-2,5-6,15H2,(H,27,28)
InChIKeyJHYUCKZDTDDZKD-UHFFFAOYSA-N
XLogP4.07
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11539389) is 2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(pyridin-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-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is JHYUCKZDTDDZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/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/h3-4,7-14,25-26H,1-2,5-6,15H2,(H,27,28).
What are the key properties of 2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(pyridin-4-ylmethylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11539389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).