(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide

C24H30ClN5O5S2 — CID 66772141

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 66772141) has the molecular formula C24H30ClN5O5S2 and a molecular weight of 568.12 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 66772141
• Molecular Formula: C24H30ClN5O5S2
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.14
• IUPAC Name: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCS(O)(O)CC2)n1
• InChI: InChI=1S/C24H30ClN5O5S2/c1-16-12-22(30(28-16)17-6-10-36(32,33)11-7-17)29-14-18(37(34,35)21-5-3-2-4-19(21)25)13-20(29)23(31)27-24(15-26)8-9-24/h2-5,12,17-18,20,32-33H,6-11,13-14H2,1H3,(H,27,31)/t18-,20+/m1/s1
• InChIKey: UVIWJYVEOYZXEH-QUCCMNQESA-N
• XLogP: 3.52
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide (CID 66772141) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide is Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)n(C2CCS(O)(O)CC2)n1.

What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is UVIWJYVEOYZXEH-QUCCMNQESA-N. The full InChI is InChI=1S/C24H30ClN5O5S2/c1-16-12-22(30(28-16)17-6-10-36(32,33)11-7-17)29-14-18(37(34,35)21-5-3-2-4-19(21)25)13-20(29)23(31)27-24(15-26)8-9-24/h2-5,12,17-18,20,32-33H,6-11,13-14H2,1H3,(H,27,31)/t18-,20+/m1/s1.

What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 568.12 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)-1-[2-(1,1-dihydroxythian-4-yl)-5-methylpyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66772141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).