4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide

C17H28N2O2S — CID 59344869

IUPAC4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
SMILESCN1CCCC1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-12-11-15-6-5-13-19(15)4/h7-10,15,18H,5-6,11-13H2,1-4H3
InChIKeyXNNSQDSQEXIMNE-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.75
Rot. Bonds5

About 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide

4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (PubChem CID 59344869) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
PubChem CID59344869
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
SMILESCN1CCCC1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-12-11-15-6-5-13-19(15)4/h7-10,15,18H,5-6,11-13H2,1-4H3
InChIKeyXNNSQDSQEXIMNE-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide (CID 59344869) is 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is CN1CCCC1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is XNNSQDSQEXIMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-12-11-15-6-5-13-19(15)4/h7-10,15,18H,5-6,11-13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide?
4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 324.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 59344869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).