4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide

C20H20ClN3O5S — CID 2295754

IUPAC4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C\c1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C20H20ClN3O5S/c1-4-29-18-11-13(10-17(21)19(18)28-3)9-16-12(2)23-24(20(16)25)14-5-7-15(8-6-14)30(22,26)27/h5-11,23H,2,4H2,1,3H3,(H2,22,26,27)/b16-9-
InChIKeyKWKFLKJJTRMNJK-SXGWCWSVSA-N
MW449.92 g/mol
LogP1.11
Rot. Bonds6

About 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide

4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide (PubChem CID 2295754) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
PubChem CID2295754
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C\c1cc(Cl)c(OC)c(OCC)c1
InChIInChI=1S/C20H20ClN3O5S/c1-4-29-18-11-13(10-17(21)19(18)28-3)9-16-12(2)23-24(20(16)25)14-5-7-15(8-6-14)30(22,26)27/h5-11,23H,2,4H2,1,3H3,(H2,22,26,27)/b16-9-
InChIKeyKWKFLKJJTRMNJK-SXGWCWSVSA-N
XLogP1.11
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264015
4-[(4E)-4-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2264911
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241
(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-5-methylidene-2-(2H-tetrazol-5-yl)pyrazolidin-3-one
CID 123266412
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
CID 2297020
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
[4-[(Z)-[1-(3,4-dichlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2255763
(5Z)-5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215608
(4E)-4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2184287

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide (CID 2295754) is 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide is C=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C\c1cc(Cl)c(OC)c(OCC)c1.
What is the InChIKey of 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The InChIKey is KWKFLKJJTRMNJK-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-4-29-18-11-13(10-17(21)19(18)28-3)9-16-12(2)23-24(20(16)25)14-5-7-15(8-6-14)30(22,26)27/h5-11,23H,2,4H2,1,3H3,(H2,22,26,27)/b16-9-.
What are the key properties of 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide has a molecular weight of 449.92 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 2295754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).