4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

C14H14ClF3N2O2S2 — CID 47959380

IUPAC4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCc1nc(CN(C)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C14H14ClF3N2O2S2/c1-3-13-19-9(8-23-13)7-20(2)24(21,22)10-4-5-12(15)11(6-10)14(16,17)18/h4-6,8H,3,7H2,1-2H3
InChIKeyAJCVQHLFUPOHNQ-UHFFFAOYSA-N
MW398.86 g/mol
LogP4.20
Rot. Bonds5

About 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 47959380) has the molecular formula C14H14ClF3N2O2S2 and a molecular weight of 398.86 g/mol. Its IUPAC name is 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID47959380
Molecular FormulaC14H14ClF3N2O2S2
Molecular Weight398.86 g/mol
Exact Mass398.01
IUPAC Name4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCCc1nc(CN(C)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C14H14ClF3N2O2S2/c1-3-13-19-9(8-23-13)7-20(2)24(21,22)10-4-5-12(15)11(6-10)14(16,17)18/h4-6,8H,3,7H2,1-2H3
InChIKeyAJCVQHLFUPOHNQ-UHFFFAOYSA-N
XLogP4.20
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 47959380) is 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is CCc1nc(CN(C)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cs1.
What is the InChIKey of 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AJCVQHLFUPOHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O2S2/c1-3-13-19-9(8-23-13)7-20(2)24(21,22)10-4-5-12(15)11(6-10)14(16,17)18/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 398.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 47959380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).