(2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C22H21N3O4S — CID 59543520

IUPAC(2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H21N3O4S/c23-15-22(11-12-22)24-20(26)19-13-18(30(28,29)17-9-5-2-6-10-17)14-25(19)21(27)16-7-3-1-4-8-16/h1-10,18-19H,11-14H2,(H,24,26)/t18-,19+/m1/s1
InChIKeyQPFQLSLZNYYLMR-MOPGFXCFSA-N
MW423.49 g/mol
LogP1.92
Rot. Bonds5

About (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 59543520) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID59543520
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H21N3O4S/c23-15-22(11-12-22)24-20(26)19-13-18(30(28,29)17-9-5-2-6-10-17)14-25(19)21(27)16-7-3-1-4-8-16/h1-10,18-19H,11-14H2,(H,24,26)/t18-,19+/m1/s1
InChIKeyQPFQLSLZNYYLMR-MOPGFXCFSA-N
XLogP1.92
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 59543520) is (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2C(=O)c2ccccc2)CC1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is QPFQLSLZNYYLMR-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H21N3O4S/c23-15-22(11-12-22)24-20(26)19-13-18(30(28,29)17-9-5-2-6-10-17)14-25(19)21(27)16-7-3-1-4-8-16/h1-10,18-19H,11-14H2,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 423.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-1-benzoyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).