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

C22H26FN3O3S — CID 29089778

IUPAC4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cn(CC)nc2C)cc1
InChIInChI=1S/C22H26FN3O3S/c1-4-25-15-19(17(3)24-25)16-26(14-18-6-8-20(23)9-7-18)30(27,28)22-12-10-21(11-13-22)29-5-2/h6-13,15H,4-5,14,16H2,1-3H3
InChIKeyUMBFSJMLDPMLHX-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.14
Rot. Bonds9

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

4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 29089778) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID29089778
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cn(CC)nc2C)cc1
InChIInChI=1S/C22H26FN3O3S/c1-4-25-15-19(17(3)24-25)16-26(14-18-6-8-20(23)9-7-18)30(27,28)22-12-10-21(11-13-22)29-5-2/h6-13,15H,4-5,14,16H2,1-3H3
InChIKeyUMBFSJMLDPMLHX-UHFFFAOYSA-N
XLogP4.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 29089778) is 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cn(CC)nc2C)cc1.
What is the InChIKey of 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is UMBFSJMLDPMLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-4-25-15-19(17(3)24-25)16-26(14-18-6-8-20(23)9-7-18)30(27,28)22-12-10-21(11-13-22)29-5-2/h6-13,15H,4-5,14,16H2,1-3H3.
What are the key properties of 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 431.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 29089778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).