4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

C18H16ClN3O5S — CID 135440744

IUPAC4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCOc1cc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Cl)c1O
InChIInChI=1S/C18H16ClN3O5S/c1-10-14(7-11-8-15(19)17(23)16(9-11)27-2)18(24)22(21-10)12-3-5-13(6-4-12)28(20,25)26/h3-9,23H,1-2H3,(H2,20,25,26)
InChIKeyMNPINQCAHQSYPD-UHFFFAOYSA-N
MW421.86 g/mol
LogP2.51
Rot. Bonds4

About 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 135440744) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID135440744
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Name4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCOc1cc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Cl)c1O
InChIInChI=1S/C18H16ClN3O5S/c1-10-14(7-11-8-15(19)17(23)16(9-11)27-2)18(24)22(21-10)12-3-5-13(6-4-12)28(20,25)26/h3-9,23H,1-2H3,(H2,20,25,26)
InChIKeyMNPINQCAHQSYPD-UHFFFAOYSA-N
XLogP2.51
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135400272
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
4-[(4Z)-4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346606
methyl 4-[[2-methoxy-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfamoylphenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzoate
CID 143349084
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386
4-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346783
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 135440744) is 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is COc1cc(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc(Cl)c1O.
What is the InChIKey of 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is MNPINQCAHQSYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c1-10-14(7-11-8-15(19)17(23)16(9-11)27-2)18(24)22(21-10)12-3-5-13(6-4-12)28(20,25)26/h3-9,23H,1-2H3,(H2,20,25,26).
What are the key properties of 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 421.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 135440744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).