4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

C13H14F3N3O2S — CID 125139473

IUPAC4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2cnn(C)c2)C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O2S/c1-9-3-5-11(6-4-9)22(20,21)18-12(13(14,15)16)10-7-17-19(2)8-10/h3-8,12,18H,1-2H3/t12-/m1/s1
InChIKeyMEFGWMIVBYJODN-GFCCVEGCSA-N
MW333.34 g/mol
LogP2.31
Rot. Bonds4

About 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide

4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 125139473) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID125139473
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2cnn(C)c2)C(F)(F)F)cc1
InChIInChI=1S/C13H14F3N3O2S/c1-9-3-5-11(6-4-9)22(20,21)18-12(13(14,15)16)10-7-17-19(2)8-10/h3-8,12,18H,1-2H3/t12-/m1/s1
InChIKeyMEFGWMIVBYJODN-GFCCVEGCSA-N
XLogP2.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 5014150
N,2,4,6-tetramethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 896677
1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
1-ethyl-N-(5-fluoro-2-methylphenyl)-1H-pyrazole-4-sulfonamide
CID 1510184
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
1,3-dimethyl-N-(1-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 6469875
1,3-dimethyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1508669
1-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-sulfonamide
CID 6469701
1-ethyl-N-(2-fluoro-5-methylphenyl)pyrazole-4-sulfonamide
CID 6470601
N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6873460
[(1E)-2-(1,3-dimethylpyrazol-4-yl)-1-azavinyl][(4-methylphenyl)sulfonyl]amine
CID 6873384
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-4-(propan-2-yl)benzenesulfonamide
CID 22204129

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 125139473) is 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](c2cnn(C)c2)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is MEFGWMIVBYJODN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-9-3-5-11(6-4-9)22(20,21)18-12(13(14,15)16)10-7-17-19(2)8-10/h3-8,12,18H,1-2H3/t12-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide?
4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 333.34 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 125139473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).