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

C20H21ClFN3O2S — CID 29089442

IUPAC4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1
InChIInChI=1S/C20H21ClFN3O2S/c1-3-24-13-17(15(2)23-24)14-25(12-16-4-8-19(22)9-5-16)28(26,27)20-10-6-18(21)7-11-20/h4-11,13H,3,12,14H2,1-2H3
InChIKeyQGSADUWPBGLTPK-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.40
Rot. Bonds7

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

4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 29089442) has the molecular formula C20H21ClFN3O2S and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID29089442
Molecular FormulaC20H21ClFN3O2S
Molecular Weight421.93 g/mol
Exact Mass421.10
IUPAC Name4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1
InChIInChI=1S/C20H21ClFN3O2S/c1-3-24-13-17(15(2)23-24)14-25(12-16-4-8-19(22)9-5-16)28(26,27)20-10-6-18(21)7-11-20/h4-11,13H,3,12,14H2,1-2H3
InChIKeyQGSADUWPBGLTPK-UHFFFAOYSA-N
XLogP4.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 29089442) is 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is CCn1cc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)n1.
What is the InChIKey of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is QGSADUWPBGLTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2S/c1-3-24-13-17(15(2)23-24)14-25(12-16-4-8-19(22)9-5-16)28(26,27)20-10-6-18(21)7-11-20/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 421.93 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 29089442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).