N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide

C12H19NO3S2 — CID 71688889

IUPACN-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(CSC)c1
InChIInChI=1S/C12H19NO3S2/c1-16-8-4-7-13-18(14,15)12-6-3-5-11(9-12)10-17-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3
InChIKeyMBXJTYHAWCLYQJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.86
Rot. Bonds8

About N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide

N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide (PubChem CID 71688889) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
PubChem CID71688889
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC NameN-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1cccc(CSC)c1
InChIInChI=1S/C12H19NO3S2/c1-16-8-4-7-13-18(14,15)12-6-3-5-11(9-12)10-17-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3
InChIKeyMBXJTYHAWCLYQJ-UHFFFAOYSA-N
XLogP1.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide (CID 71688889) is N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide is COCCCNS(=O)(=O)c1cccc(CSC)c1.
What is the InChIKey of N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The InChIKey is MBXJTYHAWCLYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-16-8-4-7-13-18(14,15)12-6-3-5-11(9-12)10-17-2/h3,5-6,9,13H,4,7-8,10H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide?
N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide has a molecular weight of 289.42 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-(methylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 71688889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).