(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

C25H23ClIN3O4S — CID 51031601

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3)CC2)CC1
InChIInChI=1S/C25H23ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1
InChIKeyLZMAJHHQCOIDMA-QUCCMNQESA-N
MW623.90 g/mol
LogP3.59
Rot. Bonds6

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 51031601) has the molecular formula C25H23ClIN3O4S and a molecular weight of 623.90 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
PubChem CID51031601
Molecular FormulaC25H23ClIN3O4S
Molecular Weight623.90 g/mol
Exact Mass623.01
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3)CC2)CC1
InChIInChI=1S/C25H23ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1
InChIKeyLZMAJHHQCOIDMA-QUCCMNQESA-N
XLogP3.59
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.90
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-(2-chloro-benzenesulfonyl)-1-cyclohexanecarbonyl-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543629
(2S,4R)-1-benzoyl-4-(2-chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide
CID 59543757
(2s,4r)-4-(2-Chlorophenyl)sulfonyl-1-[1-(4-Fluorophenyl)cyclopropyl]carbonyl-N-[1-(Iminomethyl)cyclopropyl]pyrrolidine-2-Carboxamide
CID 49866909
(4R)-4-[(2-chlorophenyl)sulfonyl]-N-[1-(iminomethyl)cyclopropyl]-1-({1-[4-(trifluoromethyl)phenyl]cyclopropyl}carbonyl)-L-prolinamide
CID 72199658
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 46945615
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 51031171
(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 51031462
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71556756
(2S,4R)-1-(1-(4-chlorophenyl)cyclopropanecarbonyl)-4-(2-chlorophenylsulfonyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)pyrrolidine-2-carboxamide
CID 71577128
(2S,4R)-1-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71577129
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 71577300
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577302

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide (CID 51031601) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(I)cc3)CC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
The InChIKey is LZMAJHHQCOIDMA-QUCCMNQESA-N. The full InChI is InChI=1S/C25H23ClIN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,18,20H,9-14H2,(H,29,31)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 623.90 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(4-iodophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 51031601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).