[3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid

C27H41F2N2O8S4+ — CID 147161632

IUPAC[3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)c(C2CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)C2)c1)[S+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H40F2N2O8S4/c1-26(2,40-16-14-30(15-17-40)41(3,33)34)25(32)21-11-12-23(20-8-5-4-6-9-20)24(18-21)22-10-7-13-31(19-22)42(35,36)27(28,29)43(37,38)39/h11-12,18,20,22H,4-10,13-17,19H2,1-3H3/p+1
InChIKeyBVYOZCVBSWRISR-UHFFFAOYSA-O
MW687.90 g/mol
LogP3.54
Rot. Bonds9

About [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid

[3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid (PubChem CID 147161632) has the molecular formula C27H41F2N2O8S4+ and a molecular weight of 687.90 g/mol. Its IUPAC name is [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid.

Molecular Properties

Compound Name[3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
PubChem CID147161632
Molecular FormulaC27H41F2N2O8S4+
Molecular Weight687.90 g/mol
Exact Mass687.17
IUPAC Name[3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
SMILESCC(C)(C(=O)c1ccc(C2CCCCC2)c(C2CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)C2)c1)[S+]1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C27H40F2N2O8S4/c1-26(2,40-16-14-30(15-17-40)41(3,33)34)25(32)21-11-12-23(20-8-5-4-6-9-20)24(18-21)22-10-7-13-31(19-22)42(35,36)27(28,29)43(37,38)39/h11-12,18,20,22H,4-10,13-17,19H2,1-3H3/p+1
InChIKeyBVYOZCVBSWRISR-UHFFFAOYSA-O
XLogP3.54
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.90
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
CID 71182336
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[1-methyl-4-(trifluoromethylsulfonyl)-1,4-thiazinan-1-yl]butan-1-one
CID 123622968
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(4-methyl-1,4-oxathian-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 123825894
1-(4-Cyclohexylphenyl)-3,3-dimethyl-2-[4-(trifluoromethylsulfonyl)thiomorpholin-1-ium-1-yl]butan-1-one
CID 140657156
[3-[2-Cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
CID 148975492
1,1,2,2,3,3-hexafluoro-3-[[4-[2-methyl-3-(1,4-oxathian-4-ium-4-yl)-4-oxo-4-(4-phenylphenyl)butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 153047552
[3-[2-Cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate
CID 162572720
[3-[2-Cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate
CID 162572728
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonate
CID 162572734
1,1,2,2,3,3-hexafluoro-3-[[5-[3-[4-[2-(1,4-oxathian-4-ium-4-yl)propanoyl]phenyl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]propane-1-sulfonic acid
CID 162572735

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The IUPAC name of [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid (CID 147161632) is [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid.
What is the SMILES notation for [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The canonical SMILES for [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid is CC(C)(C(=O)c1ccc(C2CCCCC2)c(C2CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)O)C2)c1)[S+]1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
The InChIKey is BVYOZCVBSWRISR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H40F2N2O8S4/c1-26(2,40-16-14-30(15-17-40)41(3,33)34)25(32)21-11-12-23(20-8-5-4-6-9-20)24(18-21)22-10-7-13-31(19-22)42(35,36)27(28,29)43(37,38)39/h11-12,18,20,22H,4-10,13-17,19H2,1-3H3/p+1.
What are the key properties of [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid?
[3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid has a molecular weight of 687.90 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyclohexyl-5-[2-methyl-2-(4-methylsulfonylthiomorpholin-1-ium-1-yl)propanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid is sourced from PubChem (CID 147161632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).