trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

C26H28F2N2O4S2 — CID 162562284

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (PubChem CID 162562284) has the molecular formula C26H28F2N2O4S2 and a molecular weight of 534.65 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
• PubChem CID: 162562284
• Molecular Formula: C26H28F2N2O4S2
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.15
• IUPAC Name: trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
• SMILES: C=CC(F)(F)c1cc(-c2cc(C)sc2C)ccc1S(=O)(=O)C1C[C@@H](OC)[C@H](C(=O)NC2(C#N)CC2)C1
• InChI: InChI=1S/C26H28F2N2O4S2/c1-5-26(27,28)21-11-17(19-10-15(2)35-16(19)3)6-7-23(21)36(32,33)18-12-20(22(13-18)34-4)24(31)30-25(14-29)8-9-25/h5-7,10-11,18,20,22H,1,8-9,12-13H2,2-4H3,(H,30,31)/t18?,20-,22-/m1/s1
• InChIKey: LBVORDRXVLPSEH-KXBOQVSUSA-N
• XLogP: 5.05
• TPSA: 96.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide (CID 162562284) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is C=CC(F)(F)c1cc(-c2cc(C)sc2C)ccc1S(=O)(=O)C1C[C@@H](OC)[C@H](C(=O)NC2(C#N)CC2)C1.

What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?

The InChIKey is LBVORDRXVLPSEH-KXBOQVSUSA-N. The full InChI is InChI=1S/C26H28F2N2O4S2/c1-5-26(27,28)21-11-17(19-10-15(2)35-16(19)3)6-7-23(21)36(32,33)18-12-20(22(13-18)34-4)24(31)30-25(14-29)8-9-25/h5-7,10-11,18,20,22H,1,8-9,12-13H2,2-4H3,(H,30,31)/t18?,20-,22-/m1/s1.

What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide?

trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-4-[2-(1,1-difluoroprop-2-enyl)-4-(2,5-dimethylthiophen-3-yl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 162562284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).