(1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide

C28H32F3N3O7S2 — CID 90106466

About (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide

(1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide (PubChem CID 90106466) has the molecular formula C28H32F3N3O7S2 and a molecular weight of 643.71 g/mol. Its IUPAC name is (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide.

Molecular Properties

• Compound Name: (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
• PubChem CID: 90106466
• Molecular Formula: C28H32F3N3O7S2
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.16
• IUPAC Name: (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
• SMILES: Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](OC4CCS(=O)(=O)CC4)C3)c(C(F)(F)F)c2)ccn1.N#CC1(NC(=O)O)CC1
• InChI: InChI=1S/C23H26F3NO5S2.C5H6N2O2/c1-15-12-17(6-9-27-15)16-2-5-22(21(13-16)23(24,25)26)34(30,31)20-4-3-19(14-20)32-18-7-10-33(28,29)11-8-18;6-3-5(1-2-5)7-4(8)9/h2,5-6,9,12-13,18-20H,3-4,7-8,10-11,14H2,1H3;7H,1-2H2,(H,8,9)/t19-,20-;/m1./s1
• InChIKey: NOIPGNGHYDWAQZ-GZJHNZOKSA-N
• XLogP: 4.67
• TPSA: 163.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?

The IUPAC name of (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide (CID 90106466) is (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide.

What is the SMILES notation for (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?

The canonical SMILES for (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide is Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3CC[C@@H](OC4CCS(=O)(=O)CC4)C3)c(C(F)(F)F)c2)ccn1.N#CC1(NC(=O)O)CC1.

What is the InChIKey of (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?

The InChIKey is NOIPGNGHYDWAQZ-GZJHNZOKSA-N. The full InChI is InChI=1S/C23H26F3NO5S2.C5H6N2O2/c1-15-12-17(6-9-27-15)16-2-5-22(21(13-16)23(24,25)26)34(30,31)20-4-3-19(14-20)32-18-7-10-33(28,29)11-8-18;6-3-5(1-2-5)7-4(8)9/h2,5-6,9,12-13,18-20H,3-4,7-8,10-11,14H2,1H3;7H,1-2H2,(H,8,9)/t19-,20-;/m1./s1.

What are the key properties of (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?

(1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide has a molecular weight of 643.71 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-cyanocyclopropyl)carbamic acid;4-[(1R,3R)-3-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide is sourced from PubChem (CID 90106466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).