3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide

C15H19ClN2O2S — CID 118724840

IUPAC3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCNc1cccc2ccccc12
InChIInChI=1S/C15H19ClN2O2S/c16-9-4-12-21(19,20)18-11-10-17-15-8-3-6-13-5-1-2-7-14(13)15/h1-3,5-8,17-18H,4,9-12H2
InChIKeyDEFQFZAHGAWHAQ-UHFFFAOYSA-N
MW326.85 g/mol
LogP2.80
Rot. Bonds8

About 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide

3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide (PubChem CID 118724840) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
PubChem CID118724840
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCCNc1cccc2ccccc12
InChIInChI=1S/C15H19ClN2O2S/c16-9-4-12-21(19,20)18-11-10-17-15-8-3-6-13-5-1-2-7-14(13)15/h1-3,5-8,17-18H,4,9-12H2
InChIKeyDEFQFZAHGAWHAQ-UHFFFAOYSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide (CID 118724840) is 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide is O=S(=O)(CCCCl)NCCNc1cccc2ccccc12.
What is the InChIKey of 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
The InChIKey is DEFQFZAHGAWHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-9-4-12-21(19,20)18-11-10-17-15-8-3-6-13-5-1-2-7-14(13)15/h1-3,5-8,17-18H,4,9-12H2.
What are the key properties of 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide?
3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide has a molecular weight of 326.85 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 118724840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).