2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide

C8H10ClF3N2O2S2 — CID 79477462

IUPAC2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide
SMILESCc1nc(Cl)sc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H10ClF3N2O2S2/c1-5-6(17-7(9)14-5)18(15,16)13-4-2-3-8(10,11)12/h13H,2-4H2,1H3
InChIKeyLEMKAFVGRVPFCW-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.73
Rot. Bonds5

About 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide

2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide (PubChem CID 79477462) has the molecular formula C8H10ClF3N2O2S2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide
PubChem CID79477462
Molecular FormulaC8H10ClF3N2O2S2
Molecular Weight322.76 g/mol
Exact Mass321.98
IUPAC Name2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide
SMILESCc1nc(Cl)sc1S(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H10ClF3N2O2S2/c1-5-6(17-7(9)14-5)18(15,16)13-4-2-3-8(10,11)12/h13H,2-4H2,1H3
InChIKeyLEMKAFVGRVPFCW-UHFFFAOYSA-N
XLogP2.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide (CID 79477462) is 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide is Cc1nc(Cl)sc1S(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
The InChIKey is LEMKAFVGRVPFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O2S2/c1-5-6(17-7(9)14-5)18(15,16)13-4-2-3-8(10,11)12/h13H,2-4H2,1H3.
What are the key properties of 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide?
2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide has a molecular weight of 322.76 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 79477462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).