4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride

C8H10ClF3N2O4S3 — CID 83047644

IUPAC4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NS(=O)(=O)CCCC(F)(F)F)sc1S(=O)(=O)Cl
InChIInChI=1S/C8H10ClF3N2O4S3/c1-5-6(21(9,17)18)19-7(13-5)14-20(15,16)4-2-3-8(10,11)12/h2-4H2,1H3,(H,13,14)
InChIKeyXHNMSXITYSDMII-UHFFFAOYSA-N
MW386.83 g/mol
LogP2.46
Rot. Bonds6

About 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride

4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride (PubChem CID 83047644) has the molecular formula C8H10ClF3N2O4S3 and a molecular weight of 386.83 g/mol. Its IUPAC name is 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride
PubChem CID83047644
Molecular FormulaC8H10ClF3N2O4S3
Molecular Weight386.83 g/mol
Exact Mass385.94
IUPAC Name4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride
SMILESCc1nc(NS(=O)(=O)CCCC(F)(F)F)sc1S(=O)(=O)Cl
InChIInChI=1S/C8H10ClF3N2O4S3/c1-5-6(21(9,17)18)19-7(13-5)14-20(15,16)4-2-3-8(10,11)12/h2-4H2,1H3,(H,13,14)
InChIKeyXHNMSXITYSDMII-UHFFFAOYSA-N
XLogP2.46
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 159845783
CID 24703334
CID 24703334
CID 43250726
CID 43250726
CID 60922403
CID 60922403
CID 63945635
CID 63945635
CID 63946014
CID 63946014
CID 63946409
CID 63946409
CID 63946588
CID 63946588

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride?
The IUPAC name of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride (CID 83047644) is 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride.
What is the SMILES notation for 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride?
The canonical SMILES for 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride is Cc1nc(NS(=O)(=O)CCCC(F)(F)F)sc1S(=O)(=O)Cl.
What is the InChIKey of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride?
The InChIKey is XHNMSXITYSDMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O4S3/c1-5-6(21(9,17)18)19-7(13-5)14-20(15,16)4-2-3-8(10,11)12/h2-4H2,1H3,(H,13,14).
What are the key properties of 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride?
4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride has a molecular weight of 386.83 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)-1,3-thiazole-5-sulfonyl chloride is sourced from PubChem (CID 83047644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).