2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C27H37N3O4S — CID 11511667

IUPAC2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN1C(C)(C)CC(Nc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1(C)C
InChIInChI=1S/C27H37N3O4S/c1-26(2)16-19(17-27(3,4)30(26)5)28-21-12-8-9-13-23(21)35(33,34)29-22-15-14-18-10-6-7-11-20(18)24(22)25(31)32/h8-9,12-15,19,28-29H,6-7,10-11,16-17H2,1-5H3,(H,31,32)
InChIKeyGRJIKPWOWUZNJG-UHFFFAOYSA-N
MW499.68 g/mol
LogP5.13
Rot. Bonds6

About 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11511667) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11511667
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN1C(C)(C)CC(Nc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1(C)C
InChIInChI=1S/C27H37N3O4S/c1-26(2)16-19(17-27(3,4)30(26)5)28-21-12-8-9-13-23(21)35(33,34)29-22-15-14-18-10-6-7-11-20(18)24(22)25(31)32/h8-9,12-15,19,28-29H,6-7,10-11,16-17H2,1-5H3,(H,31,32)
InChIKeyGRJIKPWOWUZNJG-UHFFFAOYSA-N
XLogP5.13
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11511667) is 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CN1C(C)(C)CC(Nc2ccccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)CCCC3)CC1(C)C.
What is the InChIKey of 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is GRJIKPWOWUZNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-26(2)16-19(17-27(3,4)30(26)5)28-21-12-8-9-13-23(21)35(33,34)29-22-15-14-18-10-6-7-11-20(18)24(22)25(31)32/h8-9,12-15,19,28-29H,6-7,10-11,16-17H2,1-5H3,(H,31,32).
What are the key properties of 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 499.68 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11511667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).