(R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H32Cl2F8N4O5S2 — CID 159438521

About (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159438521) has the molecular formula C33H32Cl2F8N4O5S2 and a molecular weight of 851.67 g/mol. Its IUPAC name is (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 159438521
• Molecular Formula: C33H32Cl2F8N4O5S2
• Molecular Weight: 851.67 g/mol
• Exact Mass: 850.11
• IUPAC Name: (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(C)(C)[S@@](=O)N[C@@H](c1cc(F)c(Cl)cc1F)C(F)F.CS(=O)(=O)c1cncc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(Cl)cc3F)C(F)F)C[C@H]3C[C@H]32)c1
• InChI: InChI=1S/C21H18ClF4N3O4S.C12H14ClF4NOS/c1-34(32,33)11-2-10(7-27-8-11)21(31)29-16-3-9(16)4-17(29)20(30)28-18(19(25)26)12-5-15(24)13(22)6-14(12)23;1-12(2,3)20(19)18-10(11(16)17)6-4-9(15)7(13)5-8(6)14/h2,5-9,16-19H,3-4H2,1H3,(H,28,30);4-5,10-11,18H,1-3H3/t9-,16-,17-,18+;10-,20+/m10/s1
• InChIKey: LRWMJBODKYUVMR-IOWYIORJSA-N
• XLogP: 7.12
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.67
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159438521) is (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(C)(C)[S@@](=O)N[C@@H](c1cc(F)c(Cl)cc1F)C(F)F.CS(=O)(=O)c1cncc(C(=O)N2[C@@H](C(=O)N[C@@H](c3cc(F)c(Cl)cc3F)C(F)F)C[C@H]3C[C@H]32)c1.

What is the InChIKey of (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is LRWMJBODKYUVMR-IOWYIORJSA-N. The full InChI is InChI=1S/C21H18ClF4N3O4S.C12H14ClF4NOS/c1-34(32,33)11-2-10(7-27-8-11)21(31)29-16-3-9(16)4-17(29)20(30)28-18(19(25)26)12-5-15(24)13(22)6-14(12)23;1-12(2,3)20(19)18-10(11(16)17)6-4-9(15)7(13)5-8(6)14/h2,5-9,16-19H,3-4H2,1H3,(H,28,30);4-5,10-11,18H,1-3H3/t9-,16-,17-,18+;10-,20+/m10/s1.

What are the key properties of (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 851.67 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide;(1R,3R,5R)-N-[(1S)-1-(4-chloro-2,5-difluorophenyl)-2,2-difluoroethyl]-2-(5-methylsulfonylpyridine-3-carbonyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159438521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).