5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

C19H19N5O4S — CID 138559404

IUPAC5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(N)ccc2-n2cc(C#N)cn2)c(OC)c1
InChIInChI=1S/C19H19N5O4S/c1-27-16-5-3-14(18(8-16)28-2)11-23-29(25,26)19-7-15(21)4-6-17(19)24-12-13(9-20)10-22-24/h3-8,10,12,23H,11,21H2,1-2H3
InChIKeyHNJOIUBSIBLYEQ-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.82
Rot. Bonds7

About 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide

5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 138559404) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID138559404
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(N)ccc2-n2cc(C#N)cn2)c(OC)c1
InChIInChI=1S/C19H19N5O4S/c1-27-16-5-3-14(18(8-16)28-2)11-23-29(25,26)19-7-15(21)4-6-17(19)24-12-13(9-20)10-22-24/h3-8,10,12,23H,11,21H2,1-2H3
InChIKeyHNJOIUBSIBLYEQ-UHFFFAOYSA-N
XLogP1.82
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 138559540
5-amino-2-(4-fluoropyrazol-1-yl)-N-[(4-hydroxy-2-methoxyphenyl)methyl]benzenesulfonamide
CID 163541729
[3-[1-[4-amino-2-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]pyrazol-4-yl]-2,2-difluoro-4,4-dimethylpentyl] carbamate
CID 175302047
5-amino-2-(3-cyclopropylpyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 138559512
2-[4-(4-aminopyrazol-1-yl)-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-chlorophenyl)acetamide
CID 175263434
2-[4-(2,2-difluoroethylamino)pyrazol-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 149117854
3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-(4-fluoropyrazol-1-yl)benzenesulfonamide
CID 175751617
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylbenzenesulfonamide
CID 175751815
4-amino-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 63362655
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
N-[4-[4-(3,3-difluoropropyl)pyrazol-1-yl]-3-[(2,4-dimethoxyphenyl)methylsulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
CID 158743261
2,5-dichloro-N-[(2,4-dimethoxyphenyl)methyl]thiophene-3-sulfonamide
CID 5157003

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide (CID 138559404) is 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2cc(N)ccc2-n2cc(C#N)cn2)c(OC)c1.
What is the InChIKey of 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is HNJOIUBSIBLYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-27-16-5-3-14(18(8-16)28-2)11-23-29(25,26)19-7-15(21)4-6-17(19)24-12-13(9-20)10-22-24/h3-8,10,12,23H,11,21H2,1-2H3.
What are the key properties of 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide?
5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 413.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-cyanopyrazol-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 138559404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).