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

C13H16N4O4S — CID 22208876

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nn(C)cc1C(C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4S/c1-9-13(8-16(3)14-9)10(2)15-22(20,21)12-6-4-5-11(7-12)17(18)19/h4-8,10,15H,1-3H3
InChIKeyQAKIBOPNVJXULJ-UHFFFAOYSA-N
MW324.36 g/mol
LogP1.68
Rot. Bonds5

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 22208876) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID22208876
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1nn(C)cc1C(C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O4S/c1-9-13(8-16(3)14-9)10(2)15-22(20,21)12-6-4-5-11(7-12)17(18)19/h4-8,10,15H,1-3H3
InChIKeyQAKIBOPNVJXULJ-UHFFFAOYSA-N
XLogP1.68
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 51.68
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-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 133186442
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22208862
3-nitro-N-(1-pyridin-2-ylethyl)benzenesulfonamide
CID 110724474
3-tert-butyl-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methoxybenzenesulfonamide
CID 46979398
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 22206255
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-fluoro-4-(4-methylpyrazol-1-yl)benzenesulfonamide
CID 126792912
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 112799254
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-4-methylbenzenesulfonamide
CID 51391304

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide (CID 22208876) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide is Cc1nn(C)cc1C(C)NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is QAKIBOPNVJXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-9-13(8-16(3)14-9)10(2)15-22(20,21)12-6-4-5-11(7-12)17(18)19/h4-8,10,15H,1-3H3.
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 324.36 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22208876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).