2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C22H29N3O4S — CID 11577513

IUPAC2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN(C)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C22H29N3O4S/c1-25(2)15-7-14-23-18-10-5-6-11-20(18)30(28,29)24-19-13-12-16-8-3-4-9-17(16)21(19)22(26)27/h5-6,10-13,23-24H,3-4,7-9,14-15H2,1-2H3,(H,26,27)
InChIKeyVXNZQTZFKFJIJI-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.43
Rot. Bonds9

About 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11577513) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11577513
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCN(C)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C22H29N3O4S/c1-25(2)15-7-14-23-18-10-5-6-11-20(18)30(28,29)24-19-13-12-16-8-3-4-9-17(16)21(19)22(26)27/h5-6,10-13,23-24H,3-4,7-9,14-15H2,1-2H3,(H,26,27)
InChIKeyVXNZQTZFKFJIJI-UHFFFAOYSA-N
XLogP3.43
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(Phenylsulfonyl)amino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102685
2-(((2-((1Z)-3-(Dimethylamino)prop-1-enyl)-4-fluorophenyl)sulfonyl)amino)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 6102686
3-Ethyl-6-(((4-fluorophenyl)sulfonyl)amino)-2-methylbenzoic acid
CID 23647763
Anthranilic Acid Sulfonamide, 23c
CID 11496773
Anthranilic Acid Sulfonamide, 28a
CID 11503191
Anthranilic Acid Sulfonamide, 10p
CID 11503764
Anthranilic Acid Sulfonamide, 15c
CID 11504270
Anthranilic Acid Sulfonamide, 10r
CID 11510858
Anthranilic Acid Sulfonamide, 28c
CID 11510884
Anthranilic Acid Sulfonamide, 28d
CID 11511194
Anthranilic Acid Sulfonamide, 10u
CID 11511667
Anthranilic Acid Sulfonamide, 10s
CID 11518198

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11577513) is 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CN(C)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is VXNZQTZFKFJIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-25(2)15-7-14-23-18-10-5-6-11-20(18)30(28,29)24-19-13-12-16-8-3-4-9-17(16)21(19)22(26)27/h5-6,10-13,23-24H,3-4,7-9,14-15H2,1-2H3,(H,26,27).
What are the key properties of 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 431.56 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(dimethylamino)propylamino]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11577513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).