3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate

C16H15ClF9N3O9S5 — CID 159114145

IUPAC3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN(C)S(=O)(=O)C(F)(F)F)cs1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15ClF3N3O4S3.C2F6O5S2/c1-9-11(15)4-3-5-12(9)27(22,23)20-13-19-10(8-26-13)6-7-21(2)28(24,25)14(16,17)18;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-5,8H,6-7H2,1-2H3,(H,19,20);
InChIKeyKEWFXYSFLRNDDF-UHFFFAOYSA-N
MW760.08 g/mol
LogP3.93
Rot. Bonds9

About 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate

3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 159114145) has the molecular formula C16H15ClF9N3O9S5 and a molecular weight of 760.08 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID159114145
Molecular FormulaC16H15ClF9N3O9S5
Molecular Weight760.08 g/mol
Exact Mass758.90
IUPAC Name3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN(C)S(=O)(=O)C(F)(F)F)cs1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H15ClF3N3O4S3.C2F6O5S2/c1-9-11(15)4-3-5-12(9)27(22,23)20-13-19-10(8-26-13)6-7-21(2)28(24,25)14(16,17)18;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-5,8H,6-7H2,1-2H3,(H,19,20);
InChIKeyKEWFXYSFLRNDDF-UHFFFAOYSA-N
XLogP3.93
TPSA173.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.08
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 159114145) is 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCN(C)S(=O)(=O)C(F)(F)F)cs1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is KEWFXYSFLRNDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O4S3.C2F6O5S2/c1-9-11(15)4-3-5-12(9)27(22,23)20-13-19-10(8-26-13)6-7-21(2)28(24,25)14(16,17)18;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h3-5,8H,6-7H2,1-2H3,(H,19,20);.
What are the key properties of 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate?
3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 760.08 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-[2-[methyl(trifluoromethylsulfonyl)amino]ethyl]-1,3-thiazol-2-yl]benzenesulfonamide;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 159114145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).