3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide

C20H20N2O3S — CID 51325401

IUPAC3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC2c2ccccc2)c1
InChIInChI=1S/C20H20N2O3S/c1-2-13-21-26(24,25)18-11-6-10-17(15-18)20(23)22-14-7-12-19(22)16-8-4-3-5-9-16/h1,3-6,8-11,15,19,21H,7,12-14H2
InChIKeyTYIHUQVBCZTBAK-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.58
Rot. Bonds5

About 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide

3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 51325401) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID51325401
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC2c2ccccc2)c1
InChIInChI=1S/C20H20N2O3S/c1-2-13-21-26(24,25)18-11-6-10-17(15-18)20(23)22-14-7-12-19(22)16-8-4-3-5-9-16/h1,3-6,8-11,15,19,21H,7,12-14H2
InChIKeyTYIHUQVBCZTBAK-UHFFFAOYSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.58
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-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55924570
3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27034304
N-benzyl-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55497289
3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46421177
3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 26666637
(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-(cyclopropylmethyl)-3-(2-thiophen-3-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55722221
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27005566
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832
N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119650431
N-ethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 93232744

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide (CID 51325401) is 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC2c2ccccc2)c1.
What is the InChIKey of 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is TYIHUQVBCZTBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-2-13-21-26(24,25)18-11-6-10-17(15-18)20(23)22-14-7-12-19(22)16-8-4-3-5-9-16/h1,3-6,8-11,15,19,21H,7,12-14H2.
What are the key properties of 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 368.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 51325401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).