N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C14H22N2O6S2 — CID 1433285

IUPACN-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OC
InChIInChI=1S/C14H22N2O6S2/c1-21-14(22-2)11-15-23(17,18)12-5-7-13(8-6-12)24(19,20)16-9-3-4-10-16/h5-8,14-15H,3-4,9-11H2,1-2H3
InChIKeyQSBWYPLQTKFIJI-UHFFFAOYSA-N
MW378.47 g/mol
LogP0.37
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1433285) has the molecular formula C14H22N2O6S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1433285
Molecular FormulaC14H22N2O6S2
Molecular Weight378.47 g/mol
Exact Mass378.09
IUPAC NameN-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OC
InChIInChI=1S/C14H22N2O6S2/c1-21-14(22-2)11-15-23(17,18)12-5-7-13(8-6-12)24(19,20)16-9-3-4-10-16/h5-8,14-15H,3-4,9-11H2,1-2H3
InChIKeyQSBWYPLQTKFIJI-UHFFFAOYSA-N
XLogP0.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 1433285) is N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is COC(CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is QSBWYPLQTKFIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6S2/c1-21-14(22-2)11-15-23(17,18)12-5-7-13(8-6-12)24(19,20)16-9-3-4-10-16/h5-8,14-15H,3-4,9-11H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 378.47 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1433285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).