N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide

C13H18N4O2S — CID 60911327

IUPACN-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCN(Cc1cccc(N)c1)S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C13H18N4O2S/c1-3-17(9-11-5-4-6-12(14)7-11)20(18,19)13-8-15-16-10(13)2/h4-8H,3,9,14H2,1-2H3,(H,15,16)
InChIKeyMJBJNZCVFPFQMW-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.51
Rot. Bonds5

About N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide

N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide (PubChem CID 60911327) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide
PubChem CID60911327
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC NameN-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide
SMILESCCN(Cc1cccc(N)c1)S(=O)(=O)c1cn[nH]c1C
InChIInChI=1S/C13H18N4O2S/c1-3-17(9-11-5-4-6-12(14)7-11)20(18,19)13-8-15-16-10(13)2/h4-8H,3,9,14H2,1-2H3,(H,15,16)
InChIKeyMJBJNZCVFPFQMW-UHFFFAOYSA-N
XLogP1.51
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 54929716
N-[(3-aminophenyl)methyl]-N-ethyl-2-methyl-1,3-thiazole-5-sulfonamide
CID 103413803
N-ethyl-5-methyl-N-propyl-1H-pyrazole-4-sulfonamide
CID 60912366
N-[(3-aminophenyl)methyl]-N-ethyl-5-methylthiophene-2-sulfonamide
CID 43459044
4-amino-N-benzyl-N-ethyl-2-methylbenzenesulfonamide
CID 43258809
methyl 2-[ethyl-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]amino]acetate
CID 54998225
N-(4-aminophenyl)-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide
CID 63233869
methyl N-[(3-aminophenyl)methyl-ethylsulfamoyl]carbamate
CID 114461560
N-[3-[(dimethylamino)methyl]phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 61273424
N,N-bis(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 60960308
2-amino-N-[(3-chlorophenyl)methyl]-N-ethylpyridine-3-sulfonamide
CID 65428769
2-[(3-aminophenyl)methyl-methylsulfonylamino]acetamide
CID 43461206

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide (CID 60911327) is N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide is CCN(Cc1cccc(N)c1)S(=O)(=O)c1cn[nH]c1C.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide?
The InChIKey is MJBJNZCVFPFQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-17(9-11-5-4-6-12(14)7-11)20(18,19)13-8-15-16-10(13)2/h4-8H,3,9,14H2,1-2H3,(H,15,16).
What are the key properties of N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide?
N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-N-ethyl-5-methyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 60911327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).