4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide

C18H18ClN3O4S — CID 163349923

IUPAC4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-12-17(18(23)22(21(12)2)13-7-5-4-6-8-13)20-27(24,25)14-9-10-15(19)16(11-14)26-3/h4-11,20H,1-3H3
InChIKeyIYPJLYRYKMZXEM-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.95
Rot. Bonds5

About 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide

4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide (PubChem CID 163349923) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
PubChem CID163349923
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl
InChIInChI=1S/C18H18ClN3O4S/c1-12-17(18(23)22(21(12)2)13-7-5-4-6-8-13)20-27(24,25)14-9-10-15(19)16(11-14)26-3/h4-11,20H,1-3H3
InChIKeyIYPJLYRYKMZXEM-UHFFFAOYSA-N
XLogP2.95
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2898302
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)-4-ethoxy-3-methylbenzenesulfonamide
CID 39823950
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,4,5-trimethylbenzenesulfonamide
CID 7573888
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9H-fluorene-2-sulfonamide
CID 3128176
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 2329120
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100718194

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide (CID 163349923) is 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1Cl.
What is the InChIKey of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide?
The InChIKey is IYPJLYRYKMZXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-12-17(18(23)22(21(12)2)13-7-5-4-6-8-13)20-27(24,25)14-9-10-15(19)16(11-14)26-3/h4-11,20H,1-3H3.
What are the key properties of 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide?
4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide has a molecular weight of 407.88 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 163349923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).