N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride

C12H14Cl2N2O2S — CID 176652757

IUPACN-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride
SMILESCC(N)NS(=O)(=O)c1cccc2c(Cl)cccc12.Cl
InChIInChI=1S/C12H13ClN2O2S.ClH/c1-8(14)15-18(16,17)12-7-3-4-9-10(12)5-2-6-11(9)13;/h2-8,15H,14H2,1H3;1H
InChIKeyPCQKDINHLWBBPB-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.50
Rot. Bonds3

About N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride

N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride (PubChem CID 176652757) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride
PubChem CID176652757
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC NameN-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride
SMILESCC(N)NS(=O)(=O)c1cccc2c(Cl)cccc12.Cl
InChIInChI=1S/C12H13ClN2O2S.ClH/c1-8(14)15-18(16,17)12-7-3-4-9-10(12)5-2-6-11(9)13;/h2-8,15H,14H2,1H3;1H
InChIKeyPCQKDINHLWBBPB-UHFFFAOYSA-N
XLogP2.50
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride?
The IUPAC name of N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride (CID 176652757) is N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride is CC(N)NS(=O)(=O)c1cccc2c(Cl)cccc12.Cl.
What is the InChIKey of N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride?
The InChIKey is PCQKDINHLWBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S.ClH/c1-8(14)15-18(16,17)12-7-3-4-9-10(12)5-2-6-11(9)13;/h2-8,15H,14H2,1H3;1H.
What are the key properties of N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride?
N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride has a molecular weight of 321.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminoethyl)-5-chloronaphthalene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 176652757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).