(2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

C21H18Cl2F3N3O3S — CID 23648294

About (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 23648294) has the molecular formula C21H18Cl2F3N3O3S and a molecular weight of 520.36 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
• PubChem CID: 23648294
• Molecular Formula: C21H18Cl2F3N3O3S
• Molecular Weight: 520.36 g/mol
• Exact Mass: 519.04
• IUPAC Name: (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
• SMILES: N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
• InChI: InChI=1S/C21H18Cl2F3N3O3S/c22-15-7-6-14(10-16(15)23)33(31,32)11-17(19(30)29-20(12-27)8-9-20)28-18(21(24,25)26)13-4-2-1-3-5-13/h1-7,10,17-18,28H,8-9,11H2,(H,29,30)/t17-,18-/m0/s1
• InChIKey: BXOVKTMPLLKCSP-ROUUACIJSA-N
• XLogP: 4.20
• TPSA: 99.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.36
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?

The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 23648294) is (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?

The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](c2ccccc2)C(F)(F)F)CC1.

What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?

The InChIKey is BXOVKTMPLLKCSP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O3S/c22-15-7-6-14(10-16(15)23)33(31,32)11-17(19(30)29-20(12-27)8-9-20)28-18(21(24,25)26)13-4-2-1-3-5-13/h1-7,10,17-18,28H,8-9,11H2,(H,29,30)/t17-,18-/m0/s1.

What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?

(2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 520.36 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1-cyanocyclopropyl)-3-(3,4-dichlorophenyl)sulfonyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 23648294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).