N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide

C21H24FN3O2S — CID 19576621

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1
InChIInChI=1S/C21H24FN3O2S/c1-4-24-14-19(17(3)23-24)15-25(13-18-7-9-20(22)10-8-18)28(26,27)21-11-5-16(2)6-12-21/h5-12,14H,4,13,15H2,1-3H3
InChIKeyRBKVEMXTUFVOQT-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.05
Rot. Bonds7

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 19576621) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID19576621
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1
InChIInChI=1S/C21H24FN3O2S/c1-4-24-14-19(17(3)23-24)15-25(13-18-7-9-20(22)10-8-18)28(26,27)21-11-5-16(2)6-12-21/h5-12,14H,4,13,15H2,1-3H3
InChIKeyRBKVEMXTUFVOQT-UHFFFAOYSA-N
XLogP4.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide (CID 19576621) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide is CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is RBKVEMXTUFVOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-4-24-14-19(17(3)23-24)15-25(13-18-7-9-20(22)10-8-18)28(26,27)21-11-5-16(2)6-12-21/h5-12,14H,4,13,15H2,1-3H3.
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 401.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 19576621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).