(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide

C24H29ClN4O5S — CID 71711906

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 71711906) has the molecular formula C24H29ClN4O5S and a molecular weight of 521.04 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 71711906
• Molecular Formula: C24H29ClN4O5S
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.15
• IUPAC Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCOCC2)CC1
• InChI: InChI=1S/C24H29ClN4O5S/c25-18-3-1-2-4-21(18)35(32,33)17-13-20(22(30)27-24(15-26)8-9-24)29(14-17)23(31)19-5-10-28(19)16-6-11-34-12-7-16/h1-4,16-17,19-20H,5-14H2,(H,27,30)/t17-,19?,20+/m1/s1
• InChIKey: AGNWKXHUWFXTSP-BPYOIECJSA-N
• XLogP: 1.51
• TPSA: 119.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 71711906) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCN2C2CCOCC2)CC1.

What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is AGNWKXHUWFXTSP-BPYOIECJSA-N. The full InChI is InChI=1S/C24H29ClN4O5S/c25-18-3-1-2-4-21(18)35(32,33)17-13-20(22(30)27-24(15-26)8-9-24)29(14-17)23(31)19-5-10-28(19)16-6-11-34-12-7-16/h1-4,16-17,19-20H,5-14H2,(H,27,30)/t17-,19?,20+/m1/s1.

What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 521.04 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[1-(oxan-4-yl)azetidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71711906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).