2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C24H31N3O4S — CID 11518198

IUPAC2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C24H31N3O4S/c1-27-16-6-8-18(27)14-15-25-20-10-4-5-11-22(20)32(30,31)26-21-13-12-17-7-2-3-9-19(17)23(21)24(28)29/h4-5,10-13,18,25-26H,2-3,6-9,14-16H2,1H3,(H,28,29)
InChIKeyRYNPLYXLRUHYEL-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.96
Rot. Bonds8

About 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11518198) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11518198
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C24H31N3O4S/c1-27-16-6-8-18(27)14-15-25-20-10-4-5-11-22(20)32(30,31)26-21-13-12-17-7-2-3-9-19(17)23(21)24(28)29/h4-5,10-13,18,25-26H,2-3,6-9,14-16H2,1H3,(H,28,29)
InChIKeyRYNPLYXLRUHYEL-UHFFFAOYSA-N
XLogP3.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11518198) is 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CN1CCCC1CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is RYNPLYXLRUHYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-27-16-6-8-18(27)14-15-25-20-10-4-5-11-22(20)32(30,31)26-21-13-12-17-7-2-3-9-19(17)23(21)24(28)29/h4-5,10-13,18,25-26H,2-3,6-9,14-16H2,1H3,(H,28,29).
What are the key properties of 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 457.60 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11518198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).