1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid

C37H53F2NO8S2 — CID 123386743

IUPAC1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCOC(=O)N1CCS(C)(C(C(=O)c2ccc(C(C)C)cc2)C2CCC(C3C4CC5CC(C4)CC3(C(=O)OCC(F)(F)S(=O)(=O)O)C5)CC2)CC1
InChIInChI=1S/C37H53F2NO8S2/c1-23(2)26-5-9-28(10-6-26)32(41)33(49(4)15-13-40(14-16-49)35(43)47-3)29-11-7-27(8-12-29)31-30-18-24-17-25(19-30)21-36(31,20-24)34(42)48-22-37(38,39)50(44,45)46/h5-6,9-10,23-25,27,29-31,33H,7-8,11-22H2,1-4H3,(H,44,45,46)
InChIKeyLDLVXUCCIFSQGC-UHFFFAOYSA-N
MW741.96 g/mol
LogP7.15
Rot. Bonds10

About 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 123386743) has the molecular formula C37H53F2NO8S2 and a molecular weight of 741.96 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid
PubChem CID123386743
Molecular FormulaC37H53F2NO8S2
Molecular Weight741.96 g/mol
Exact Mass741.32
IUPAC Name1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid
SMILESCOC(=O)N1CCS(C)(C(C(=O)c2ccc(C(C)C)cc2)C2CCC(C3C4CC5CC(C4)CC3(C(=O)OCC(F)(F)S(=O)(=O)O)C5)CC2)CC1
InChIInChI=1S/C37H53F2NO8S2/c1-23(2)26-5-9-28(10-6-26)32(41)33(49(4)15-13-40(14-16-49)35(43)47-3)29-11-7-27(8-12-29)31-30-18-24-17-25(19-30)21-36(31,20-24)34(42)48-22-37(38,39)50(44,45)46/h5-6,9-10,23-25,27,29-31,33H,7-8,11-22H2,1-4H3,(H,44,45,46)
InChIKeyLDLVXUCCIFSQGC-UHFFFAOYSA-N
XLogP7.15
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.96
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid with MolForge

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Related Compounds

1,1-Difluoro-2-[[4-[2-[2-(4-methyl-1,4-oxathian-4-yl)acetyl]phenyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 138509367
[1-[[4-[1-(4-Cyclohexylphenyl)-2-methyl-1-oxopropan-2-yl]-1,4-oxathian-4-yl]oxysulfonyl]-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140854874
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 159294201
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;bis(3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);1,1,2-trifluoro-3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-carbonyloxy)propane-1-sulfonate
CID 159625509
2-(1-adamantyl)-1,1-difluoroethanesulfonate;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane;tetrakis(triphenylsulfanium)
CID 159788502
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-cyclohexylphenyl)-2-methyl-2-(1,4-oxathian-4-ium-4-yl)propan-1-one
CID 160457873
2-(1-adamantyl)-1,1-difluoroethanesulfonate;benzhydrylbenzene;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;1,1,1,2,2,3,3,4,4-nonafluoropentane
CID 162140671
1,1-Difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 162572723
1,1-Difluoro-2-[[2-[4-[2-[4-(2-methylpropyl)phenyl]-1-(1,4-oxathian-4-ium-4-yl)-2-oxoethyl]cyclohexyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 162572724
[4-[2-(4-Ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonate
CID 162572749
[4-[2-(4-Ethoxycarbonylthiomorpholin-1-ium-1-yl)-3-oxo-3-(4-propan-2-ylphenyl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-difluoromethanesulfonic acid
CID 162572750
1,1-Difluoro-2-[[3-[1-(1,4-oxathian-4-ium-4-yl)-2-oxo-2-phenylethyl]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 162592068

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid (CID 123386743) is 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid is COC(=O)N1CCS(C)(C(C(=O)c2ccc(C(C)C)cc2)C2CCC(C3C4CC5CC(C4)CC3(C(=O)OCC(F)(F)S(=O)(=O)O)C5)CC2)CC1.
What is the InChIKey of 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid?
The InChIKey is LDLVXUCCIFSQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53F2NO8S2/c1-23(2)26-5-9-28(10-6-26)32(41)33(49(4)15-13-40(14-16-49)35(43)47-3)29-11-7-27(8-12-29)31-30-18-24-17-25(19-30)21-36(31,20-24)34(42)48-22-37(38,39)50(44,45)46/h5-6,9-10,23-25,27,29-31,33H,7-8,11-22H2,1-4H3,(H,44,45,46).
What are the key properties of 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 741.96 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[4-[1-(4-methoxycarbonyl-1-methyl-1,4-thiazinan-1-yl)-2-oxo-2-(4-propan-2-ylphenyl)ethyl]cyclohexyl]adamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 123386743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).