[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate

C32H34Cl2F2N3O8S+ — CID 140603660

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate (PubChem CID 140603660) has the molecular formula C32H34Cl2F2N3O8S+ and a molecular weight of 729.61 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate
• PubChem CID: 140603660
• Molecular Formula: C32H34Cl2F2N3O8S+
• Molecular Weight: 729.61 g/mol
• Exact Mass: 728.14
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate
• SMILES: CN(C)C(=O)c1cccc(S(=O)(=O)N2CCO[C@H](C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)C2)c1
• InChI: InChI=1S/C32H33Cl2F2N3O8S/c1-38(2)30(40)21-4-3-5-22(12-21)48(42,43)39-10-11-44-29(17-39)31(41)46-27(14-23-24(33)15-37-16-25(23)34)20-8-9-26(47-32(35)36)28(13-20)45-18-19-6-7-19/h3-5,8-9,12-13,15-16,19,27,29,32H,6-7,10-11,14,17-18H2,1-2H3/p+1/t27-,29-/m0/s1
• InChIKey: GBCMWJSLYAKFHD-YTMVLYRLSA-O
• XLogP: 4.82
• TPSA: 125.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.61
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate (CID 140603660) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCO[C@H](C(=O)O[C@@H](Cc3c(Cl)c[nH+]cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)C2)c1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate?

The InChIKey is GBCMWJSLYAKFHD-YTMVLYRLSA-O. The full InChI is InChI=1S/C32H33Cl2F2N3O8S/c1-38(2)30(40)21-4-3-5-22(12-21)48(42,43)39-10-11-44-29(17-39)31(41)46-27(14-23-24(33)15-37-16-25(23)34)20-8-9-26(47-32(35)36)28(13-20)45-18-19-6-7-19/h3-5,8-9,12-13,15-16,19,27,29,32H,6-7,10-11,14,17-18H2,1-2H3/p+1/t27-,29-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate has a molecular weight of 729.61 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] (2S)-4-[3-(dimethylcarbamoyl)phenyl]sulfonylmorpholine-2-carboxylate is sourced from PubChem (CID 140603660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).