N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

C12H14N4O4S — CID 22209381

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-9-10(8-15(2)14-9)7-13-21(19,20)12-6-4-3-5-11(12)16(17)18/h3-6,8,13H,7H2,1-2H3
InChIKeyKNDAQYSOXCYVLF-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.12
Rot. Bonds5

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 22209381) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID22209381
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nn(C)cc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4S/c1-9-10(8-15(2)14-9)7-13-21(19,20)12-6-4-3-5-11(12)16(17)18/h3-6,8,13H,7H2,1-2H3
InChIKeyKNDAQYSOXCYVLF-UHFFFAOYSA-N
XLogP1.12
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
4-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 22209366
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22203897
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 26540843
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
2-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-methylbenzenesulfonamide
CID 83089797
N-[(3,5-dimethyl-2-pyridinyl)methyl]-2-nitrobenzenesulfonamide
CID 67272193
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 115990568

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (CID 22209381) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is Cc1nn(C)cc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is KNDAQYSOXCYVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-9-10(8-15(2)14-9)7-13-21(19,20)12-6-4-3-5-11(12)16(17)18/h3-6,8,13H,7H2,1-2H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 310.33 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22209381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).