(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide

C21H18Cl2N4O5S — CID 59543832

IUPAC(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18Cl2N4O5S/c22-13-5-6-19(15(23)9-13)33(31,32)14-10-18(20(28)25-21(12-24)7-8-21)26(11-14)16-3-1-2-4-17(16)27(29)30/h1-6,9,14,18H,7-8,10-11H2,(H,25,28)/t14-,18+/m1/s1
InChIKeyKVYICVQIGPZMGO-KDOFPFPSSA-N
MW509.37 g/mol
LogP3.50
Rot. Bonds6

About (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide

(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 59543832) has the molecular formula C21H18Cl2N4O5S and a molecular weight of 509.37 g/mol. Its IUPAC name is (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID59543832
Molecular FormulaC21H18Cl2N4O5S
Molecular Weight509.37 g/mol
Exact Mass508.04
IUPAC Name(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H18Cl2N4O5S/c22-13-5-6-19(15(23)9-13)33(31,32)14-10-18(20(28)25-21(12-24)7-8-21)26(11-14)16-3-1-2-4-17(16)27(29)30/h1-6,9,14,18H,7-8,10-11H2,(H,25,28)/t14-,18+/m1/s1
InChIKeyKVYICVQIGPZMGO-KDOFPFPSSA-N
XLogP3.50
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide (CID 59543832) is (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccc(Cl)cc3Cl)CN2c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is KVYICVQIGPZMGO-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H18Cl2N4O5S/c22-13-5-6-19(15(23)9-13)33(31,32)14-10-18(20(28)25-21(12-24)7-8-21)26(11-14)16-3-1-2-4-17(16)27(29)30/h1-6,9,14,18H,7-8,10-11H2,(H,25,28)/t14-,18+/m1/s1.
What are the key properties of (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 509.37 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1-cyanocyclopropyl)-4-(2,4-dichlorophenyl)sulfonyl-1-(2-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59543832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).