4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

C17H16N4O5S — CID 16962865

IUPAC4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cnn(-c3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O5S/c1-26-17-8-7-15(9-16(17)21(22)23)27(24,25)19-11-13-10-18-20(12-13)14-5-3-2-4-6-14/h2-10,12,19H,11H2,1H3
InChIKeyWRJXMXIMGMWXIF-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.27
Rot. Bonds7

About 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 16962865) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID16962865
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cnn(-c3ccccc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N4O5S/c1-26-17-8-7-15(9-16(17)21(22)23)27(24,25)19-11-13-10-18-20(12-13)14-5-3-2-4-6-14/h2-10,12,19H,11H2,1H3
InChIKeyWRJXMXIMGMWXIF-UHFFFAOYSA-N
XLogP2.27
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42031359
4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 37262748
4-methoxy-3-nitro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906632
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 31111062
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (CID 16962865) is 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cnn(-c3ccccc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is WRJXMXIMGMWXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-26-17-8-7-15(9-16(17)21(22)23)27(24,25)19-11-13-10-18-20(12-13)14-5-3-2-4-6-14/h2-10,12,19H,11H2,1H3.
What are the key properties of 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 388.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 16962865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).