propyl 1-carbamoylnaphthalene-2-sulfonate

C14H15NO4S — CID 174480767

IUPACpropyl 1-carbamoylnaphthalene-2-sulfonate
SMILESCCCOS(=O)(=O)c1ccc2ccccc2c1C(N)=O
InChIInChI=1S/C14H15NO4S/c1-2-9-19-20(17,18)12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8H,2,9H2,1H3,(H2,15,16)
InChIKeyHQVATOCEOJBMCE-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.05
Rot. Bonds5

About propyl 1-carbamoylnaphthalene-2-sulfonate

propyl 1-carbamoylnaphthalene-2-sulfonate (PubChem CID 174480767) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is propyl 1-carbamoylnaphthalene-2-sulfonate.

Molecular Properties

Compound Namepropyl 1-carbamoylnaphthalene-2-sulfonate
PubChem CID174480767
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namepropyl 1-carbamoylnaphthalene-2-sulfonate
SMILESCCCOS(=O)(=O)c1ccc2ccccc2c1C(N)=O
InChIInChI=1S/C14H15NO4S/c1-2-9-19-20(17,18)12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8H,2,9H2,1H3,(H2,15,16)
InChIKeyHQVATOCEOJBMCE-UHFFFAOYSA-N
XLogP2.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze propyl 1-carbamoylnaphthalene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dioctyl naphthalene-1,2-disulfonate
CID 154410963
CID 57352872
CID 57352872
2-pentylnaphthalene-1-carboxamide
CID 154106171
tetracosyl naphthalene-1-sulfonate
CID 158617627
CID 160937661
CID 160937661
naphthalene;propyl propane-1-sulfonate
CID 174580262
[(2-carbamoylnaphthalene-1-carbonyl)amino] pentane-1-sulfonate
CID 174926939
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
2-diethoxyphosphorylnaphthalene-1-carboxamide
CID 162351368
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695

Frequently Asked Questions

What is the IUPAC name of propyl 1-carbamoylnaphthalene-2-sulfonate?
The IUPAC name of propyl 1-carbamoylnaphthalene-2-sulfonate (CID 174480767) is propyl 1-carbamoylnaphthalene-2-sulfonate.
What is the SMILES notation for propyl 1-carbamoylnaphthalene-2-sulfonate?
The canonical SMILES for propyl 1-carbamoylnaphthalene-2-sulfonate is CCCOS(=O)(=O)c1ccc2ccccc2c1C(N)=O.
What is the InChIKey of propyl 1-carbamoylnaphthalene-2-sulfonate?
The InChIKey is HQVATOCEOJBMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-2-9-19-20(17,18)12-8-7-10-5-3-4-6-11(10)13(12)14(15)16/h3-8H,2,9H2,1H3,(H2,15,16).
What are the key properties of propyl 1-carbamoylnaphthalene-2-sulfonate?
propyl 1-carbamoylnaphthalene-2-sulfonate has a molecular weight of 293.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-carbamoylnaphthalene-2-sulfonate is sourced from PubChem (CID 174480767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).