4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide

C24H36N2O2S2 — CID 118160562

IUPAC4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide
SMILESCC(C)(C)c1cc(-c2sc(S(N)(=O)=O)nc2CC2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C24H36N2O2S2/c1-23(2,3)18-13-17(14-19(15-18)24(4,5)6)21-20(12-16-10-8-7-9-11-16)26-22(29-21)30(25,27)28/h13-16H,7-12H2,1-6H3,(H2,25,27,28)
InChIKeyMMGXJRCFCADXAZ-UHFFFAOYSA-N
MW448.70 g/mol
LogP6.18
Rot. Bonds4

About 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide

4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide (PubChem CID 118160562) has the molecular formula C24H36N2O2S2 and a molecular weight of 448.70 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide
PubChem CID118160562
Molecular FormulaC24H36N2O2S2
Molecular Weight448.70 g/mol
Exact Mass448.22
IUPAC Name4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide
SMILESCC(C)(C)c1cc(-c2sc(S(N)(=O)=O)nc2CC2CCCCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C24H36N2O2S2/c1-23(2,3)18-13-17(14-19(15-18)24(4,5)6)21-20(12-16-10-8-7-9-11-16)26-22(29-21)30(25,27)28/h13-16H,7-12H2,1-6H3,(H2,25,27,28)
InChIKeyMMGXJRCFCADXAZ-UHFFFAOYSA-N
XLogP6.18
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide?
The IUPAC name of 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide (CID 118160562) is 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide?
The canonical SMILES for 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide is CC(C)(C)c1cc(-c2sc(S(N)(=O)=O)nc2CC2CCCCC2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide?
The InChIKey is MMGXJRCFCADXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2S2/c1-23(2,3)18-13-17(14-19(15-18)24(4,5)6)21-20(12-16-10-8-7-9-11-16)26-22(29-21)30(25,27)28/h13-16H,7-12H2,1-6H3,(H2,25,27,28).
What are the key properties of 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide?
4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide has a molecular weight of 448.70 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide is sourced from PubChem (CID 118160562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).