N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide

C13H16N4O4S — CID 39794990

IUPACN,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4S/c1-10-4-5-12(6-13(10)17(18)19)22(20,21)16(3)9-11-7-14-15(2)8-11/h4-8H,9H2,1-3H3
InChIKeyRBLJCYIVIJDZOD-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.46
Rot. Bonds5

About N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide

N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 39794990) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID39794990
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4S/c1-10-4-5-12(6-13(10)17(18)19)22(20,21)16(3)9-11-7-14-15(2)8-11/h4-8H,9H2,1-3H3
InChIKeyRBLJCYIVIJDZOD-UHFFFAOYSA-N
XLogP1.46
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
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-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 134002545
N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-4-propan-2-yloxybenzenesulfonamide
CID 39623415
4-bromo-3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103697227
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 55370415
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 39794988
4-chloro-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39623413
4-cyclohexyl-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39794981
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 63322968
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 31921129
N-[(1-ethylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 29090600

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide (CID 39794990) is N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is RBLJCYIVIJDZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-10-4-5-12(6-13(10)17(18)19)22(20,21)16(3)9-11-7-14-15(2)8-11/h4-8H,9H2,1-3H3.
What are the key properties of N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide?
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 39794990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).