[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate

C27H40F2N2O8S4 — CID 162572728

IUPAC[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate
SMILESCCS(=O)(=O)N1CC[S+](C(C)(C)C(=O)c2ccc(C3CCCCC3)c(C3CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])C3)c2)C1
InChIInChI=1S/C27H40F2N2O8S4/c1-4-41(33,34)31-15-16-40(19-31)26(2,3)25(32)21-12-13-23(20-9-6-5-7-10-20)24(17-21)22-11-8-14-30(18-22)42(35,36)27(28,29)43(37,38)39/h12-13,17,20,22H,4-11,14-16,18-19H2,1-3H3
InChIKeyPUSIPQHDLCWJQT-UHFFFAOYSA-N
MW686.89 g/mol
LogP3.54
Rot. Bonds10

About [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate

[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate (PubChem CID 162572728) has the molecular formula C27H40F2N2O8S4 and a molecular weight of 686.89 g/mol. Its IUPAC name is [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate
PubChem CID162572728
Molecular FormulaC27H40F2N2O8S4
Molecular Weight686.89 g/mol
Exact Mass686.16
IUPAC Name[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate
SMILESCCS(=O)(=O)N1CC[S+](C(C)(C)C(=O)c2ccc(C3CCCCC3)c(C3CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])C3)c2)C1
InChIInChI=1S/C27H40F2N2O8S4/c1-4-41(33,34)31-15-16-40(19-31)26(2,3)25(32)21-12-13-23(20-9-6-5-7-10-20)24(17-21)22-11-8-14-30(18-22)42(35,36)27(28,29)43(37,38)39/h12-13,17,20,22H,4-11,14-16,18-19H2,1-3H3
InChIKeyPUSIPQHDLCWJQT-UHFFFAOYSA-N
XLogP3.54
TPSA149.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.89
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate?
The IUPAC name of [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate (CID 162572728) is [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate.
What is the SMILES notation for [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate?
The canonical SMILES for [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate is CCS(=O)(=O)N1CC[S+](C(C)(C)C(=O)c2ccc(C3CCCCC3)c(C3CCCN(S(=O)(=O)C(F)(F)S(=O)(=O)[O-])C3)c2)C1.
What is the InChIKey of [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate?
The InChIKey is PUSIPQHDLCWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2N2O8S4/c1-4-41(33,34)31-15-16-40(19-31)26(2,3)25(32)21-12-13-23(20-9-6-5-7-10-20)24(17-21)22-11-8-14-30(18-22)42(35,36)27(28,29)43(37,38)39/h12-13,17,20,22H,4-11,14-16,18-19H2,1-3H3.
What are the key properties of [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate?
[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate has a molecular weight of 686.89 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonate is sourced from PubChem (CID 162572728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).