4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide

C20H14ClN3O5S — CID 6072940

IUPAC4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C20H14ClN3O5S/c21-13-3-5-14(6-4-13)24-20(26)17(19(25)23-24)11-15-7-10-18(29-15)12-1-8-16(9-2-12)30(22,27)28/h1-11H,(H,23,25)(H2,22,27,28)/b17-11-
InChIKeyNUCQPYUWOKZOKD-BOPFTXTBSA-N
MW443.87 g/mol
LogP2.71
Rot. Bonds4

About 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide

4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide (PubChem CID 6072940) has the molecular formula C20H14ClN3O5S and a molecular weight of 443.87 g/mol. Its IUPAC name is 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
PubChem CID6072940
Molecular FormulaC20H14ClN3O5S
Molecular Weight443.87 g/mol
Exact Mass443.03
IUPAC Name4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C20H14ClN3O5S/c21-13-3-5-14(6-4-13)24-20(26)17(19(25)23-24)11-15-7-10-18(29-15)12-1-8-16(9-2-12)30(22,27)28/h1-11H,(H,23,25)(H2,22,27,28)/b17-11-
InChIKeyNUCQPYUWOKZOKD-BOPFTXTBSA-N
XLogP2.71
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.87
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1108388
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
4-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 1371910
(4E)-1-(4-fluorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1317313
N-[4-[5-[(Z)-[1-(4-ethylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]phenyl]sulfonylacetamide
CID 46499397
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
2-chloro-5-[5-[(E)-[1-(4-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 92898695
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
3-[5-[(E)-[1-(3-chloro-4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 1273139
ethyl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007557
1-(4-chlorophenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 4050381

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide (CID 6072940) is 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide?
The InChIKey is NUCQPYUWOKZOKD-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H14ClN3O5S/c21-13-3-5-14(6-4-13)24-20(26)17(19(25)23-24)11-15-7-10-18(29-15)12-1-8-16(9-2-12)30(22,27)28/h1-11H,(H,23,25)(H2,22,27,28)/b17-11-.
What are the key properties of 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide?
4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide has a molecular weight of 443.87 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide is sourced from PubChem (CID 6072940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).