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

C27H41F2N2O8S4+ — CID 148975492

IUPAC[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
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/p+1
InChIKeyPUSIPQHDLCWJQT-UHFFFAOYSA-O
MW687.90 g/mol
LogP3.88
Rot. Bonds10

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

[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid (PubChem CID 148975492) has the molecular formula C27H41F2N2O8S4+ and a molecular weight of 687.90 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-difluoromethanesulfonic acid.

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-difluoromethanesulfonic acid
PubChem CID148975492
Molecular FormulaC27H41F2N2O8S4+
Molecular Weight687.90 g/mol
Exact Mass687.17
IUPAC Name[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid
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/p+1
InChIKeyPUSIPQHDLCWJQT-UHFFFAOYSA-O
XLogP3.88
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.90
LogP ≤ 53.88
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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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-difluoromethanesulfonic acid?
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-difluoromethanesulfonic acid (CID 148975492) is [3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid.
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-difluoromethanesulfonic acid?
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-difluoromethanesulfonic acid 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-difluoromethanesulfonic acid?
The InChIKey is PUSIPQHDLCWJQT-UHFFFAOYSA-O. 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/p+1.
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-difluoromethanesulfonic acid?
[3-[2-cyclohexyl-5-[2-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid has a molecular weight of 687.90 g/mol, XLogP of 3.88, 10 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-(3-ethylsulfonyl-1,3-thiazolidin-1-ium-1-yl)-2-methylpropanoyl]phenyl]piperidin-1-yl]sulfonyl-difluoromethanesulfonic acid is sourced from PubChem (CID 148975492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).