3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

C22H24N2O3S — CID 55924570

IUPAC3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC2CCc2ccccc2)c1
InChIInChI=1S/C22H24N2O3S/c1-2-15-23-28(26,27)21-12-6-10-19(17-21)22(25)24-16-7-11-20(24)14-13-18-8-4-3-5-9-18/h1,3-6,8-10,12,17,20,23H,7,11,13-16H2
InChIKeyNFITUPQNKWHEPY-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.84
Rot. Bonds7

About 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 55924570) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID55924570
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC2CCc2ccccc2)c1
InChIInChI=1S/C22H24N2O3S/c1-2-15-23-28(26,27)21-12-6-10-19(17-21)22(25)24-16-7-11-20(24)14-13-18-8-4-3-5-9-18/h1,3-6,8-10,12,17,20,23H,7,11,13-16H2
InChIKeyNFITUPQNKWHEPY-UHFFFAOYSA-N
XLogP2.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 51325401
[3-(2-methylpiperidin-1-yl)sulfonylphenyl]-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55876771
N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119650431
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832
3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27034304
N,1-dimethyl-5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]pyrrole-3-sulfonamide
CID 55925471
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
N-benzyl-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55497289
[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652101
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96579588
1-methyl-4-[(2S)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94616102

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 55924570) is 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC2CCc2ccccc2)c1.
What is the InChIKey of 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is NFITUPQNKWHEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-15-23-28(26,27)21-12-6-10-19(17-21)22(25)24-16-7-11-20(24)14-13-18-8-4-3-5-9-18/h1,3-6,8-10,12,17,20,23H,7,11,13-16H2.
What are the key properties of 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 55924570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).