N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide

C14H17ClN2O2S — CID 4299

IUPACN-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide
SMILESNCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
InChIInChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2
InChIKeyJJQKICOADUKSNS-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.51
Rot. Bonds6

About N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide

N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide (PubChem CID 4299) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide
PubChem CID4299
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC NameN-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide
SMILESNCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1
InChIInChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2
InChIKeyJJQKICOADUKSNS-UHFFFAOYSA-N
XLogP2.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide?
The IUPAC name of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide (CID 4299) is N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide is NCCCCNS(=O)(=O)c1ccc2c(Cl)cccc2c1.
What is the InChIKey of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide?
The InChIKey is JJQKICOADUKSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c15-14-5-3-4-11-10-12(6-7-13(11)14)20(18,19)17-9-2-1-8-16/h3-7,10,17H,1-2,8-9,16H2.
What are the key properties of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide?
N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide has a molecular weight of 312.82 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide is sourced from PubChem (CID 4299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).