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

C33H32Cl2F2N3O8S+ — CID 140622573

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate (PubChem CID 140622573) has the molecular formula C33H32Cl2F2N3O8S+ and a molecular weight of 739.60 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate
• PubChem CID: 140622573
• Molecular Formula: C33H32Cl2F2N3O8S+
• Molecular Weight: 739.60 g/mol
• Exact Mass: 738.12
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate
• SMILES: COc1ccc(S(=O)(=O)n2cccc2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C
• InChI: InChI=1S/C33H31Cl2F2N3O8S/c1-39(2)31(41)23-14-21(9-11-27(23)45-3)49(43,44)40-12-4-5-26(40)32(42)47-29(15-22-24(34)16-38-17-25(22)35)20-8-10-28(48-33(36)37)30(13-20)46-18-19-6-7-19/h4-5,8-14,16-17,19,29,33H,6-7,15,18H2,1-3H3/p+1/t29-/m0/s1
• InChIKey: SJOUGOBFKZMHCJ-LJAQVGFWSA-O
• XLogP: 6.09
• TPSA: 127.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.60
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate (CID 140622573) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate.

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

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate is COc1ccc(S(=O)(=O)n2cccc2C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1C(=O)N(C)C.

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

The InChIKey is SJOUGOBFKZMHCJ-LJAQVGFWSA-O. The full InChI is InChI=1S/C33H31Cl2F2N3O8S/c1-39(2)31(41)23-14-21(9-11-27(23)45-3)49(43,44)40-12-4-5-26(40)32(42)47-29(15-22-24(34)16-38-17-25(22)35)20-8-10-28(48-33(36)37)30(13-20)46-18-19-6-7-19/h4-5,8-14,16-17,19,29,33H,6-7,15,18H2,1-3H3/p+1/t29-/m0/s1.

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

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate has a molecular weight of 739.60 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 9 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] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 140622573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).