N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide

C13H21NO6S2 — CID 55559817

IUPACN-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOCCOCCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO6S2/c1-19-10-11-20-9-3-8-14-22(17,18)13-6-4-12(5-7-13)21(2,15)16/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYXIIUFXQUSQBIE-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.42
Rot. Bonds10

About N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide

N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 55559817) has the molecular formula C13H21NO6S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID55559817
Molecular FormulaC13H21NO6S2
Molecular Weight351.45 g/mol
Exact Mass351.08
IUPAC NameN-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOCCOCCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO6S2/c1-19-10-11-20-9-3-8-14-22(17,18)13-6-4-12(5-7-13)21(2,15)16/h4-7,14H,3,8-11H2,1-2H3
InChIKeyYXIIUFXQUSQBIE-UHFFFAOYSA-N
XLogP0.42
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
2-methoxy-N-(3-methoxypropyl)-5-methylsulfonylbenzenesulfonamide
CID 110300192
4-(cyclopropanecarbonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 82165049
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121937
2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121896
N-(2-methoxyethoxy)-4-methylsulfonylbenzenesulfonamide
CID 82715379
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 55559930
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
N-[4-(2-methoxyethoxy)butyl]-1H-pyrazole-4-sulfonamide
CID 115599999
5-bromo-N-[3-(2-methoxyethoxy)propyl]thiophene-2-sulfonamide
CID 51249234
N-[4-(3-propoxypropylsulfamoyl)phenyl]acetamide
CID 3728268
5-(aminomethyl)-N-[3-(2-methoxyethoxy)propyl]-1-methylpyrrole-3-sulfonamide
CID 106001590

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide (CID 55559817) is N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide is COCCOCCCNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is YXIIUFXQUSQBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S2/c1-19-10-11-20-9-3-8-14-22(17,18)13-6-4-12(5-7-13)21(2,15)16/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide?
N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 351.45 g/mol, XLogP of 0.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethoxy)propyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55559817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).