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

C20H25N3O4S — CID 11668537

IUPAC2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESNCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C20H25N3O4S/c21-12-5-13-22-16-8-3-4-9-18(16)28(26,27)23-17-11-10-14-6-1-2-7-15(14)19(17)20(24)25/h3-4,8-11,22-23H,1-2,5-7,12-13,21H2,(H,24,25)
InChIKeyNDGAVXCYJLOILK-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.83
Rot. Bonds8

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

2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11668537) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11668537
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESNCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C20H25N3O4S/c21-12-5-13-22-16-8-3-4-9-18(16)28(26,27)23-17-11-10-14-6-1-2-7-15(14)19(17)20(24)25/h3-4,8-11,22-23H,1-2,5-7,12-13,21H2,(H,24,25)
InChIKeyNDGAVXCYJLOILK-UHFFFAOYSA-N
XLogP2.83
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11668537) is 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is NCCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is NDGAVXCYJLOILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c21-12-5-13-22-16-8-3-4-9-18(16)28(26,27)23-17-11-10-14-6-1-2-7-15(14)19(17)20(24)25/h3-4,8-11,22-23H,1-2,5-7,12-13,21H2,(H,24,25).
What are the key properties of 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminopropylamino)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11668537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).