N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide

C18H18N4O6S — CID 2898302

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O6S/c1-12-17(18(23)21(20(12)2)13-7-5-4-6-8-13)19-29(26,27)14-9-10-16(28-3)15(11-14)22(24)25/h4-11,19H,1-3H3
InChIKeyLDLRKHZQZCJUDC-UHFFFAOYSA-N
MW418.43 g/mol
LogP2.20
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 2898302) has the molecular formula C18H18N4O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID2898302
Molecular FormulaC18H18N4O6S
Molecular Weight418.43 g/mol
Exact Mass418.09
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O6S/c1-12-17(18(23)21(20(12)2)13-7-5-4-6-8-13)19-29(26,27)14-9-10-16(28-3)15(11-14)22(24)25/h4-11,19H,1-3H3
InChIKeyLDLRKHZQZCJUDC-UHFFFAOYSA-N
XLogP2.20
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
CID 163349923
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
CID 52909476
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-ethoxy-3-methylbenzenesulfonamide
CID 39823950
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-nitro-4-(thiophen-2-ylmethylamino)benzenesulfonamide
CID 55346745
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9,10-dioxoanthracene-2-sulfonamide
CID 3636957
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 2133624
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxofluorene-2-sulfonamide
CID 3658051
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,4-dimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20858668
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfonylbenzenesulfonamide
CID 16644049
2-carboxy-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]phenolate
CID 54703910
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide (CID 2898302) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is LDLRKHZQZCJUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6S/c1-12-17(18(23)21(20(12)2)13-7-5-4-6-8-13)19-29(26,27)14-9-10-16(28-3)15(11-14)22(24)25/h4-11,19H,1-3H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 418.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2898302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).