[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate

C33H36Cl2F2N2O8S — CID 159221236

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate
SMILESCOc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1CS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C33H36Cl2F2N2O8S/c1-43-28-6-5-23(14-24(28)20-48(41,42)13-10-39-8-11-44-12-9-39)32(40)46-30(16-25-26(34)17-38-18-27(25)35)22-4-7-29(47-33(36)37)31(15-22)45-19-21-2-3-21/h4-7,14-15,17-18,21,30,33H,2-3,8-13,16,19-20H2,1H3/t30-/m0/s1
InChIKeyHNPPZYOPHIQHCZ-PMERELPUSA-N
MW729.63 g/mol
LogP6.18
Rot. Bonds16

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate (PubChem CID 159221236) has the molecular formula C33H36Cl2F2N2O8S and a molecular weight of 729.63 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate
PubChem CID159221236
Molecular FormulaC33H36Cl2F2N2O8S
Molecular Weight729.63 g/mol
Exact Mass728.15
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate
SMILESCOc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1CS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C33H36Cl2F2N2O8S/c1-43-28-6-5-23(14-24(28)20-48(41,42)13-10-39-8-11-44-12-9-39)32(40)46-30(16-25-26(34)17-38-18-27(25)35)22-4-7-29(47-33(36)37)31(15-22)45-19-21-2-3-21/h4-7,14-15,17-18,21,30,33H,2-3,8-13,16,19-20H2,1H3/t30-/m0/s1
InChIKeyHNPPZYOPHIQHCZ-PMERELPUSA-N
XLogP6.18
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate with MolForge

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Related Compounds

[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 144638719
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]methyl]-4-(2-morpholin-4-ylethoxy)benzoate
CID 175012367
[(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-dichloro-4-pyridinyl)ethyl] 4-methoxy-5-(3-morpholin-4-ylpropylsulfonylamino)thiophene-2-carboxylate
CID 121452256
[(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
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-(cyclopropylmethoxy)-3-(hydroxymethyl)benzoate
CID 90205239
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[ethylsulfonyl-(4-methylpiperazin-1-yl)amino]-4-methoxybenzoate
CID 90187407
[(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-(ethenylsulfonylamino)-4-methoxybenzoate
CID 175014809
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(cyclopropylmethoxy)-4-(4-methylpiperazine-1-carbonyl)benzoate
CID 90194526
[(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-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 90186849

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate (CID 159221236) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate is COc1ccc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1CS(=O)(=O)CCN1CCOCC1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate?
The InChIKey is HNPPZYOPHIQHCZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H36Cl2F2N2O8S/c1-43-28-6-5-23(14-24(28)20-48(41,42)13-10-39-8-11-44-12-9-39)32(40)46-30(16-25-26(34)17-38-18-27(25)35)22-4-7-29(47-33(36)37)31(15-22)45-19-21-2-3-21/h4-7,14-15,17-18,21,30,33H,2-3,8-13,16,19-20H2,1H3/t30-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate has a molecular weight of 729.63 g/mol, XLogP of 6.18, 16 rotatable bonds, 0 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-4-pyridinyl)ethyl] 4-methoxy-3-(2-morpholin-4-ylethylsulfonylmethyl)benzoate is sourced from PubChem (CID 159221236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).