3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

C22H24N2O5S — CID 27034304

IUPAC3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H24N2O5S/c1-4-12-23-30(26,27)18-8-5-7-16(14-18)22(25)24-13-6-9-20(24)19-11-10-17(28-2)15-21(19)29-3/h1,5,7-8,10-11,14-15,20,23H,6,9,12-13H2,2-3H3/t20-/m1/s1
InChIKeyLXUICXKLBXRHLE-HXUWFJFHSA-N
MW428.51 g/mol
LogP2.59
Rot. Bonds7

About 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 27034304) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID27034304
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)c1
InChIInChI=1S/C22H24N2O5S/c1-4-12-23-30(26,27)18-8-5-7-16(14-18)22(25)24-13-6-9-20(24)19-11-10-17(28-2)15-21(19)29-3/h1,5,7-8,10-11,14-15,20,23H,6,9,12-13H2,2-3H3/t20-/m1/s1
InChIKeyLXUICXKLBXRHLE-HXUWFJFHSA-N
XLogP2.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 46510365
3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 51325401
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
N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
CID 46510472
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 41219131
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55924570
N-cyclopropyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 42045896

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 27034304) is 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)c1.
What is the InChIKey of 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is LXUICXKLBXRHLE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-12-23-30(26,27)18-8-5-7-16(14-18)22(25)24-13-6-9-20(24)19-11-10-17(28-2)15-21(19)29-3/h1,5,7-8,10-11,14-15,20,23H,6,9,12-13H2,2-3H3/t20-/m1/s1.
What are the key properties of 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 27034304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).