(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide

C26H26ClN3O4S — CID 51033209

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccccc3)CCC2)CC1
InChIInChI=1S/C26H26ClN3O4S/c27-20-9-4-5-10-22(20)35(33,34)19-15-21(23(31)29-25(17-28)13-14-25)30(16-19)24(32)26(11-6-12-26)18-7-2-1-3-8-18/h1-5,7-10,19,21H,6,11-16H2,(H,29,31)/t19-,21+/m1/s1
InChIKeyQZUAAAQTPHLXHL-CTNGQTDRSA-N
MW512.03 g/mol
LogP3.38
Rot. Bonds6

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide (PubChem CID 51033209) has the molecular formula C26H26ClN3O4S and a molecular weight of 512.03 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
PubChem CID51033209
Molecular FormulaC26H26ClN3O4S
Molecular Weight512.03 g/mol
Exact Mass511.13
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccccc3)CCC2)CC1
InChIInChI=1S/C26H26ClN3O4S/c27-20-9-4-5-10-22(20)35(33,34)19-15-21(23(31)29-25(17-28)13-14-25)30(16-19)24(32)26(11-6-12-26)18-7-2-1-3-8-18/h1-5,7-10,19,21H,6,11-16H2,(H,29,31)/t19-,21+/m1/s1
InChIKeyQZUAAAQTPHLXHL-CTNGQTDRSA-N
XLogP3.38
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide (CID 51033209) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccccc3)CCC2)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide?
The InChIKey is QZUAAAQTPHLXHL-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H26ClN3O4S/c27-20-9-4-5-10-22(20)35(33,34)19-15-21(23(31)29-25(17-28)13-14-25)30(16-19)24(32)26(11-6-12-26)18-7-2-1-3-8-18/h1-5,7-10,19,21H,6,11-16H2,(H,29,31)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-(1-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 3.38, 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-phenylcyclobutanecarbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51033209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).