3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide

C14H22N2O3S — CID 82921881

IUPAC3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1OCCCN1CCCC1
InChIInChI=1S/C14H22N2O3S/c1-12-11-13(20(15,17)18)5-6-14(12)19-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3,(H2,15,17,18)
InChIKeyDVWHLCKGPSUODP-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.51
Rot. Bonds6

About 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide

3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide (PubChem CID 82921881) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
PubChem CID82921881
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)ccc1OCCCN1CCCC1
InChIInChI=1S/C14H22N2O3S/c1-12-11-13(20(15,17)18)5-6-14(12)19-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3,(H2,15,17,18)
InChIKeyDVWHLCKGPSUODP-UHFFFAOYSA-N
XLogP1.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.51
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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Related Compounds

3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921916
4-butoxy-3-methylbenzenesulfonamide
CID 43164510
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
3-methyl-4-(4-methylpentoxy)benzenesulfonamide
CID 83158353
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
4-(cyclobutylmethoxy)-3-methylbenzenesulfonamide
CID 65459454
3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonyl chloride
CID 82911681
4-(cyclopentylmethoxy)-3-methylbenzenesulfonamide
CID 61344661
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
3-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 83271735
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
The IUPAC name of 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide (CID 82921881) is 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide.
What is the SMILES notation for 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
The canonical SMILES for 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide is Cc1cc(S(N)(=O)=O)ccc1OCCCN1CCCC1.
What is the InChIKey of 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
The InChIKey is DVWHLCKGPSUODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-12-11-13(20(15,17)18)5-6-14(12)19-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3,(H2,15,17,18).
What are the key properties of 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide?
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide is sourced from PubChem (CID 82921881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).