[(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

C32H36Cl2F2N3O8S+ — CID 144638790

IUPAC[(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
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c(O)c1
InChIInChI=1S/C32H35Cl2F2N3O8S/c1-48(42,43)39(9-8-38-10-12-44-13-11-38)22-5-6-23(27(40)15-22)31(41)46-29(16-24-25(33)17-37-18-26(24)34)21-4-7-28(47-32(35)36)30(14-21)45-19-20-2-3-20/h4-7,14-15,17-18,20,29,32,40H,2-3,8-13,16,19H2,1H3/p+1/t29-/m0/s1
InChIKeyYTRQZXYTKXTHNM-LJAQVGFWSA-O
MW731.62 g/mol
LogP5.14
Rot. Bonds15

About [(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

[(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 (PubChem CID 144638790) has the molecular formula C32H36Cl2F2N3O8S+ and a molecular weight of 731.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144638790
Molecular FormulaC32H36Cl2F2N3O8S+
Molecular Weight731.62 g/mol
Exact Mass730.16
IUPAC Name[(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
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c(O)c1
InChIInChI=1S/C32H35Cl2F2N3O8S/c1-48(42,43)39(9-8-38-10-12-44-13-11-38)22-5-6-23(27(40)15-22)31(41)46-29(16-24-25(33)17-37-18-26(24)34)21-4-7-28(47-32(35)36)30(14-21)45-19-20-2-3-20/h4-7,14-15,17-18,20,29,32,40H,2-3,8-13,16,19H2,1H3/p+1/t29-/m0/s1
InChIKeyYTRQZXYTKXTHNM-LJAQVGFWSA-O
XLogP5.14
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.62
LogP ≤ 55.14
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] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate
CID 140642643
[(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
[(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-4-pyridinyl)ethyl] 3-(2-hydroxyethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 90186922
[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-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-[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
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[3-(cyclopropylmethoxy)-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoyl]-1,3-thiazolidine-2-carboxylate
CID 123610538
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[methylsulfonyl(2-pyrrolidin-1-ylethyl)amino]benzoate
CID 90194481
[(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

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] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CS(=O)(=O)N(CCN1CCOCC1)c1ccc(C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c(O)c1.
What is the InChIKey of [(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?
The InChIKey is YTRQZXYTKXTHNM-LJAQVGFWSA-O. The full InChI is InChI=1S/C32H35Cl2F2N3O8S/c1-48(42,43)39(9-8-38-10-12-44-13-11-38)22-5-6-23(27(40)15-22)31(41)46-29(16-24-25(33)17-37-18-26(24)34)21-4-7-28(47-32(35)36)30(14-21)45-19-20-2-3-20/h4-7,14-15,17-18,20,29,32,40H,2-3,8-13,16,19H2,1H3/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] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate?
[(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 has a molecular weight of 731.62 g/mol, XLogP of 5.14, 15 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] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate is sourced from PubChem (CID 144638790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).