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

C21H27N3O4S — CID 11575296

IUPAC2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN(C)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C21H27N3O4S/c1-24(2)14-13-22-17-9-5-6-10-19(17)29(27,28)23-18-12-11-15-7-3-4-8-16(15)20(18)21(25)26/h5-6,9-12,22-23H,3-4,7-8,13-14H2,1-2H3,(H,25,26)
InChIKeyVLZBJMSSZWNYSA-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.04
Rot. Bonds8

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

2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11575296) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11575296
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN(C)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C21H27N3O4S/c1-24(2)14-13-22-17-9-5-6-10-19(17)29(27,28)23-18-12-11-15-7-3-4-8-16(15)20(18)21(25)26/h5-6,9-12,22-23H,3-4,7-8,13-14H2,1-2H3,(H,25,26)
InChIKeyVLZBJMSSZWNYSA-UHFFFAOYSA-N
XLogP3.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11575296) is 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CN(C)CCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is VLZBJMSSZWNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-24(2)14-13-22-17-9-5-6-10-19(17)29(27,28)23-18-12-11-15-7-3-4-8-16(15)20(18)21(25)26/h5-6,9-12,22-23H,3-4,7-8,13-14H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 417.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(dimethylamino)ethylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11575296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).