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

C12H16N4O2S — CID 54929716

IUPACN-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C12H16N4O2S/c1-9-12(7-14-15-9)19(17,18)16(2)8-10-4-3-5-11(13)6-10/h3-7H,8,13H2,1-2H3,(H,14,15)
InChIKeyVAXYAOWBKDCYLM-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.12
Rot. Bonds4

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

N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 54929716) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID54929716
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)N(C)Cc1cccc(N)c1
InChIInChI=1S/C12H16N4O2S/c1-9-12(7-14-15-9)19(17,18)16(2)8-10-4-3-5-11(13)6-10/h3-7H,8,13H2,1-2H3,(H,14,15)
InChIKeyVAXYAOWBKDCYLM-UHFFFAOYSA-N
XLogP1.12
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 54929716) is N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)N(C)Cc1cccc(N)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is VAXYAOWBKDCYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-12(7-14-15-9)19(17,18)16(2)8-10-4-3-5-11(13)6-10/h3-7H,8,13H2,1-2H3,(H,14,15).
What are the key properties of N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[(3-aminophenyl)methyl]-N,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.12, 4 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,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 54929716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).