[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate

C34H38Cl2F2N3O8S+ — CID 140642643

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate
SMILESO=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cc(N(CCN2CCOCC2)S(=O)(=O)C2CC2)ccc1O
InChIInChI=1S/C34H37Cl2F2N3O8S/c35-27-18-39-19-28(36)25(27)17-31(22-3-8-30(49-34(37)38)32(15-22)47-20-21-1-2-21)48-33(43)26-16-23(4-7-29(26)42)41(50(44,45)24-5-6-24)10-9-40-11-13-46-14-12-40/h3-4,7-8,15-16,18-19,21,24,31,34,42H,1-2,5-6,9-14,17,20H2/p+1/t31-/m0/s1
InChIKeyHRTZFQDIXHPFMD-HKBQPEDESA-O
MW757.66 g/mol
LogP5.67
Rot. Bonds16

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate (PubChem CID 140642643) has the molecular formula C34H38Cl2F2N3O8S+ and a molecular weight of 757.66 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate
PubChem CID140642643
Molecular FormulaC34H38Cl2F2N3O8S+
Molecular Weight757.66 g/mol
Exact Mass756.17
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate
SMILESO=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cc(N(CCN2CCOCC2)S(=O)(=O)C2CC2)ccc1O
InChIInChI=1S/C34H37Cl2F2N3O8S/c35-27-18-39-19-28(36)25(27)17-31(22-3-8-30(49-34(37)38)32(15-22)47-20-21-1-2-21)48-33(43)26-16-23(4-7-29(26)42)41(50(44,45)24-5-6-24)10-9-40-11-13-46-14-12-40/h3-4,7-8,15-16,18-19,21,24,31,34,42H,1-2,5-6,9-14,17,20H2/p+1/t31-/m0/s1
InChIKeyHRTZFQDIXHPFMD-HKBQPEDESA-O
XLogP5.67
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.66
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 144638790
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 140642665
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate
CID 140642711
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 144638718
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2-oxo-3H-indol-1-yl]acetate
CID 86681746
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 5-[cyclopropylidenemethylsulfonyl(2-morpholin-4-ylethyl)amino]thiophene-2-carboxylate
CID 162545487
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(2-hydroxyethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 90186922
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 140605747
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate
CID 140642635
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate
CID 72706697
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-4-phenylmethoxybenzoate
CID 86720349
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90187295

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] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate (CID 140642643) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cc(N(CCN2CCOCC2)S(=O)(=O)C2CC2)ccc1O.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate?
The InChIKey is HRTZFQDIXHPFMD-HKBQPEDESA-O. The full InChI is InChI=1S/C34H37Cl2F2N3O8S/c35-27-18-39-19-28(36)25(27)17-31(22-3-8-30(49-34(37)38)32(15-22)47-20-21-1-2-21)48-33(43)26-16-23(4-7-29(26)42)41(50(44,45)24-5-6-24)10-9-40-11-13-46-14-12-40/h3-4,7-8,15-16,18-19,21,24,31,34,42H,1-2,5-6,9-14,17,20H2/p+1/t31-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate has a molecular weight of 757.66 g/mol, XLogP of 5.67, 16 rotatable bonds, 1 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] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate is sourced from PubChem (CID 140642643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).