[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate

C27H27Cl2F2N3O8S2 — CID 89460005

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)NCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
InChIInChI=1S/C27H27Cl2F2N3O8S2/c1-43(36,37)34-18-5-7-19(8-6-18)44(38,39)33-14-26(35)41-24(11-20-21(28)12-32-13-22(20)29)17-4-9-23(42-27(30)31)25(10-17)40-15-16-2-3-16/h4-10,12-13,16,24,27,33-34H,2-3,11,14-15H2,1H3/t24-/m0/s1
InChIKeyXJGXZOPLAQNINQ-DEOSSOPVSA-N
MW694.56 g/mol
LogP4.96
Rot. Bonds15

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate (PubChem CID 89460005) has the molecular formula C27H27Cl2F2N3O8S2 and a molecular weight of 694.56 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate
PubChem CID89460005
Molecular FormulaC27H27Cl2F2N3O8S2
Molecular Weight694.56 g/mol
Exact Mass693.06
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate
SMILESCS(=O)(=O)Nc1ccc(S(=O)(=O)NCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
InChIInChI=1S/C27H27Cl2F2N3O8S2/c1-43(36,37)34-18-5-7-19(8-6-18)44(38,39)33-14-26(35)41-24(11-20-21(28)12-32-13-22(20)29)17-4-9-23(42-27(30)31)25(10-17)40-15-16-2-3-16/h4-10,12-13,16,24,27,33-34H,2-3,11,14-15H2,1H3/t24-/m0/s1
InChIKeyXJGXZOPLAQNINQ-DEOSSOPVSA-N
XLogP4.96
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]acetate
CID 129094621
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoyl]sulfanylacetate
CID 89484990
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate
CID 123930374
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethoxy]-2-oxoethyl] 4-(methanesulfonamido)benzoate hydroxide
CID 159312390
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylamino]acetate
CID 89455662
2-[3-[[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]sulfamoyl]anilino]-2-phenylacetic acid
CID 134280227
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] pyrrolidine-2-carboxylate
CID 78006618
3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propyl]pyridine
CID 71201853
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate
CID 78104773
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-(methanesulfonamido)benzoate
CID 140642645
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 89460047

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate (CID 89460005) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate is CS(=O)(=O)Nc1ccc(S(=O)(=O)NCC(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate?
The InChIKey is XJGXZOPLAQNINQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27Cl2F2N3O8S2/c1-43(36,37)34-18-5-7-19(8-6-18)44(38,39)33-14-26(35)41-24(11-20-21(28)12-32-13-22(20)29)17-4-9-23(42-27(30)31)25(10-17)40-15-16-2-3-16/h4-10,12-13,16,24,27,33-34H,2-3,11,14-15H2,1H3/t24-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate has a molecular weight of 694.56 g/mol, XLogP of 4.96, 15 rotatable bonds, 2 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-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 89460005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).