4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide

C19H18BrN3O5S — CID 2264015

IUPAC4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C/c1cc(Br)c(O)c(OCC)c1
InChIInChI=1S/C19H18BrN3O5S/c1-3-28-17-10-12(9-16(20)18(17)24)8-15-11(2)22-23(19(15)25)13-4-6-14(7-5-13)29(21,26)27/h4-10,22,24H,2-3H2,1H3,(H2,21,26,27)/b15-8+
InChIKeyWETDHHLKLDNWKR-OVCLIPMQSA-N
MW480.34 g/mol
LogP0.92
Rot. Bonds5

About 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide

4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide (PubChem CID 2264015) has the molecular formula C19H18BrN3O5S and a molecular weight of 480.34 g/mol. Its IUPAC name is 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
PubChem CID2264015
Molecular FormulaC19H18BrN3O5S
Molecular Weight480.34 g/mol
Exact Mass479.02
IUPAC Name4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C/c1cc(Br)c(O)c(OCC)c1
InChIInChI=1S/C19H18BrN3O5S/c1-3-28-17-10-12(9-16(20)18(17)24)8-15-11(2)22-23(19(15)25)13-4-6-14(7-5-13)29(21,26)27/h4-10,22,24H,2-3H2,1H3,(H2,21,26,27)/b15-8+
InChIKeyWETDHHLKLDNWKR-OVCLIPMQSA-N
XLogP0.92
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide
CID 2295754
(4Z)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylidenepyrazolidin-3-one
CID 2286241
(4E)-4-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-methylidene-2-naphthalen-2-ylpyrazolidin-3-one
CID 2297020
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
4-[(4E)-3-methylidene-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzenesulfonate
CID 2295756
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
4-[(4E)-4-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2294240
[4-[(Z)-[1-(4-carbamoylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 2201290
4-[(4E)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzoic acid
CID 2273161
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 169482858
(4Z)-4-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2164972
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonate
CID 2189946

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide (CID 2264015) is 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide is C=c1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)/c1=C/c1cc(Br)c(O)c(OCC)c1.
What is the InChIKey of 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
The InChIKey is WETDHHLKLDNWKR-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H18BrN3O5S/c1-3-28-17-10-12(9-16(20)18(17)24)8-15-11(2)22-23(19(15)25)13-4-6-14(7-5-13)29(21,26)27/h4-10,22,24H,2-3H2,1H3,(H2,21,26,27)/b15-8+.
What are the key properties of 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide?
4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide has a molecular weight of 480.34 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 2264015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).