N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

C19H20N4O4S — CID 26540843

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-14-17(15(2)22(21-14)13-16-8-4-3-5-9-16)12-20-28(26,27)19-11-7-6-10-18(19)23(24)25/h3-11,20H,12-13H2,1-2H3
InChIKeyCXKBMIDULITRBU-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.93
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 26540843) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID26540843
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-14-17(15(2)22(21-14)13-16-8-4-3-5-9-16)12-20-28(26,27)19-11-7-6-10-18(19)23(24)25/h3-11,20H,12-13H2,1-2H3
InChIKeyCXKBMIDULITRBU-UHFFFAOYSA-N
XLogP2.93
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.93
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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-chloro-4-fluorobenzenesulfonamide
CID 26540851
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467618
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
CID 17499102
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
ethyl 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzoate
CID 17465619
1-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 7934281
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
CID 22207434
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3773427
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (CID 26540843) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is CXKBMIDULITRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-14-17(15(2)22(21-14)13-16-8-4-3-5-9-16)12-20-28(26,27)19-11-7-6-10-18(19)23(24)25/h3-11,20H,12-13H2,1-2H3.
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 26540843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).