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

C26H36N2O4S — CID 11511194

IUPAC2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H36N2O4S/c1-3-28(4-2)19-11-5-6-13-21-14-8-10-16-24(21)33(31,32)27-23-18-17-20-12-7-9-15-22(20)25(23)26(29)30/h8,10,14,16-18,27H,3-7,9,11-13,15,19H2,1-2H3,(H,29,30)
InChIKeyDPRJLBFCINVSSP-UHFFFAOYSA-N
MW472.65 g/mol
LogP5.12
Rot. Bonds12

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

2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 11511194) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID11511194
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCCN(CC)CCCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C26H36N2O4S/c1-3-28(4-2)19-11-5-6-13-21-14-8-10-16-24(21)33(31,32)27-23-18-17-20-12-7-9-15-22(20)25(23)26(29)30/h8,10,14,16-18,27H,3-7,9,11-13,15,19H2,1-2H3,(H,29,30)
InChIKeyDPRJLBFCINVSSP-UHFFFAOYSA-N
XLogP5.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 11511194) is 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is CCN(CC)CCCCCc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is DPRJLBFCINVSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-3-28(4-2)19-11-5-6-13-21-14-8-10-16-24(21)33(31,32)27-23-18-17-20-12-7-9-15-22(20)25(23)26(29)30/h8,10,14,16-18,27H,3-7,9,11-13,15,19H2,1-2H3,(H,29,30).
What are the key properties of 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 472.65 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(diethylamino)pentyl]phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 11511194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).