trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

C20H22ClF3N2O5S — CID 70194157

About trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (PubChem CID 70194157) has the molecular formula C20H22ClF3N2O5S and a molecular weight of 494.92 g/mol. Its IUPAC name is trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
• PubChem CID: 70194157
• Molecular Formula: C20H22ClF3N2O5S
• Molecular Weight: 494.92 g/mol
• Exact Mass: 494.09
• IUPAC Name: trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
• SMILES: CO[C@H]1CC(S(=O)(=O)c2ccc(OC(C)C(F)(F)F)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C20H22ClF3N2O5S/c1-11(20(22,23)24)31-12-3-4-17(15(21)7-12)32(28,29)13-8-14(16(9-13)30-2)18(27)26-19(10-25)5-6-19/h3-4,7,11,13-14,16H,5-6,8-9H2,1-2H3,(H,26,27)/t11?,13?,14-,16-/m0/s1
• InChIKey: NNMZWAKROUHCNU-DTVYBNOISA-N
• XLogP: 3.41
• TPSA: 105.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.92
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (CID 70194157) is trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is CO[C@H]1CC(S(=O)(=O)c2ccc(OC(C)C(F)(F)F)cc2Cl)C[C@@H]1C(=O)NC1(C#N)CC1.

What is the InChIKey of trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?

The InChIKey is NNMZWAKROUHCNU-DTVYBNOISA-N. The full InChI is InChI=1S/C20H22ClF3N2O5S/c1-11(20(22,23)24)31-12-3-4-17(15(21)7-12)32(28,29)13-8-14(16(9-13)30-2)18(27)26-19(10-25)5-6-19/h3-4,7,11,13-14,16H,5-6,8-9H2,1-2H3,(H,26,27)/t11?,13?,14-,16-/m0/s1.

What are the key properties of trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?

trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide has a molecular weight of 494.92 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 70194157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).