[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate

C29H29Cl2F2N2O10S+ — CID 90160974

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate (PubChem CID 90160974) has the molecular formula C29H29Cl2F2N2O10S+ and a molecular weight of 706.52 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate
• PubChem CID: 90160974
• Molecular Formula: C29H29Cl2F2N2O10S+
• Molecular Weight: 706.52 g/mol
• Exact Mass: 705.09
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate
• SMILES: COc1ccc(C(=O)NCC(=O)O[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OS(C)(=O)=O
• InChI: InChI=1S/C29H28Cl2F2N2O10S/c1-41-22-7-6-18(10-26(22)45-46(2,39)40)28(37)34-12-27(36)43-24(11-19-20(30)13-35(38)14-21(19)31)17-5-8-23(44-29(32)33)25(9-17)42-15-16-3-4-16/h5-10,13-14,16,24,29H,3-4,11-12,15H2,1-2H3,(H-,34,37,38)/p+1/t24-/m0/s1
• InChIKey: JGHXAYMUUKOILU-DEOSSOPVSA-O
• XLogP: 4.51
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.52
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate (CID 90160974) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate is COc1ccc(C(=O)NCC(=O)O[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OS(C)(=O)=O.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate?

The InChIKey is JGHXAYMUUKOILU-DEOSSOPVSA-O. The full InChI is InChI=1S/C29H28Cl2F2N2O10S/c1-41-22-7-6-18(10-26(22)45-46(2,39)40)28(37)34-12-27(36)43-24(11-19-20(30)13-35(38)14-21(19)31)17-5-8-23(44-29(32)33)25(9-17)42-15-16-3-4-16/h5-10,13-14,16,24,29H,3-4,11-12,15H2,1-2H3,(H-,34,37,38)/p+1/t24-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate has a molecular weight of 706.52 g/mol, XLogP of 4.51, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate is sourced from PubChem (CID 90160974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).