2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

C20H22F2N4O4S — CID 149117854

IUPAC2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccccc2-n2cc(NCC(F)F)cn2)c(OC)c1
InChIInChI=1S/C20H22F2N4O4S/c1-29-16-8-7-14(18(9-16)30-2)10-25-31(27,28)19-6-4-3-5-17(19)26-13-15(11-24-26)23-12-20(21)22/h3-9,11,13,20,23,25H,10,12H2,1-2H3
InChIKeyQYXSJCTXQSZUIW-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.05
Rot. Bonds10

About 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 149117854) has the molecular formula C20H22F2N4O4S and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID149117854
Molecular FormulaC20H22F2N4O4S
Molecular Weight452.48 g/mol
Exact Mass452.13
IUPAC Name2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccccc2-n2cc(NCC(F)F)cn2)c(OC)c1
InChIInChI=1S/C20H22F2N4O4S/c1-29-16-8-7-14(18(9-16)30-2)10-25-31(27,28)19-6-4-3-5-17(19)26-13-15(11-24-26)23-12-20(21)22/h3-9,11,13,20,23,25H,10,12H2,1-2H3
InChIKeyQYXSJCTXQSZUIW-UHFFFAOYSA-N
XLogP3.05
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylbenzenesulfonamide
CID 175751815
N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
CID 158743261
5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 138559540
3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide
CID 175751617
5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 138559404
N-[(2,4-dimethoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 110780745
2-[4-(4-aminopyrazol-1-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 175263434
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate
CID 175302047
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
2-(2-chlorophenyl)-N-[4-[4-(difluoromethyl)triazol-2-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]acetamide
CID 165379987
2,5-dichloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-3-sulfonamide
CID 5157003

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (CID 149117854) is 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccccc2-n2cc(NCC(F)F)cn2)c(OC)c1.
What is the InChIKey of 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is QYXSJCTXQSZUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O4S/c1-29-16-8-7-14(18(9-16)30-2)10-25-31(27,28)19-6-4-3-5-17(19)26-13-15(11-24-26)23-12-20(21)22/h3-9,11,13,20,23,25H,10,12H2,1-2H3.
What are the key properties of 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 452.48 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 149117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).