3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide

C18H19FN4O4S — CID 175751617

IUPAC3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc(N)c2-n2cc(F)cn2)c(OC)c1
InChIInChI=1S/C18H19FN4O4S/c1-26-14-7-6-12(16(8-14)27-2)9-22-28(24,25)17-5-3-4-15(20)18(17)23-11-13(19)10-21-23/h3-8,10-11,22H,9,20H2,1-2H3
InChIKeyFDHJQJQAJANBIH-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.09
Rot. Bonds7

About 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide

3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide (PubChem CID 175751617) has the molecular formula C18H19FN4O4S and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide
PubChem CID175751617
Molecular FormulaC18H19FN4O4S
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Name3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cccc(N)c2-n2cc(F)cn2)c(OC)c1
InChIInChI=1S/C18H19FN4O4S/c1-26-14-7-6-12(16(8-14)27-2)9-22-28(24,25)17-5-3-4-15(20)18(17)23-11-13(19)10-21-23/h3-8,10-11,22H,9,20H2,1-2H3
InChIKeyFDHJQJQAJANBIH-UHFFFAOYSA-N
XLogP2.09
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide
CID 163541729
5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 138559540
2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 149117854
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylbenzenesulfonamide
CID 175751815
N-[(2,4-dimethoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 110780745
5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 138559404
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
2-[3-[2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-fluorophenyl]acetamide
CID 175751838
2-[4-(4-aminopyrazol-1-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 175263434
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 94639909
[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate
CID 175302047

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide?
The IUPAC name of 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide (CID 175751617) is 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2cccc(N)c2-n2cc(F)cn2)c(OC)c1.
What is the InChIKey of 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide?
The InChIKey is FDHJQJQAJANBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4S/c1-26-14-7-6-12(16(8-14)27-2)9-22-28(24,25)17-5-3-4-15(20)18(17)23-11-13(19)10-21-23/h3-8,10-11,22H,9,20H2,1-2H3.
What are the key properties of 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide?
3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide has a molecular weight of 406.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 175751617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).