[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide

C29H30Cl2F2N2O10S — CID 161372604

About [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide (PubChem CID 161372604) has the molecular formula C29H30Cl2F2N2O10S and a molecular weight of 707.53 g/mol. Its IUPAC name is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide.

Molecular Properties

• Compound Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide
• PubChem CID: 161372604
• Molecular Formula: C29H30Cl2F2N2O10S
• Molecular Weight: 707.53 g/mol
• Exact Mass: 706.10
• IUPAC Name: [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide
• SMILES: COc1cc(NS(C)(=O)=O)cc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.[OH-]
• InChI: InChI=1S/C29H28Cl2F2N2O9S.H2O/c1-40-20-8-18(7-19(10-20)35-45(2,38)39)28(37)42-15-27(36)43-25(11-21-22(30)12-34-13-23(21)31)17-5-6-24(44-29(32)33)26(9-17)41-14-16-3-4-16;/h5-10,12-13,16,25,29,35H,3-4,11,14-15H2,1-2H3;1H2/t25-;/m0./s1
• InChIKey: LOJBEOQJRNZHEM-UQIIZPHYSA-N
• XLogP: 5.09
• TPSA: 170.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide?

The IUPAC name of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide (CID 161372604) is [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide.

What is the SMILES notation for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide?

The canonical SMILES for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide is COc1cc(NS(C)(=O)=O)cc(C(=O)OCC(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.[OH-].

What is the InChIKey of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide?

The InChIKey is LOJBEOQJRNZHEM-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H28Cl2F2N2O9S.H2O/c1-40-20-8-18(7-19(10-20)35-45(2,38)39)28(37)42-15-27(36)43-25(11-21-22(30)12-34-13-23(21)31)17-5-6-24(44-29(32)33)26(9-17)41-14-16-3-4-16;/h5-10,12-13,16,25,29,35H,3-4,11,14-15H2,1-2H3;1H2/t25-;/m0./s1.

What are the key properties of [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide?

[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide has a molecular weight of 707.53 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 3-(methanesulfonamido)-5-methoxybenzoate hydroxide is sourced from PubChem (CID 161372604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).