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

C21H18N4O4S — CID 2189107

IUPAC4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1cccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C21H18N4O4S/c1-14-4-2-5-17(12-14)25-21(27)19(20(26)23-25)13-16-6-3-11-24(16)15-7-9-18(10-8-15)30(22,28)29/h2-13H,1H3,(H,23,26)(H2,22,28,29)/b19-13-
InChIKeyCFUQZENQGQYKPA-UYRXBGFRSA-N
MW422.47 g/mol
LogP1.89
Rot. Bonds4

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

4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (PubChem CID 2189107) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
PubChem CID2189107
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
SMILESCc1cccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIInChI=1S/C21H18N4O4S/c1-14-4-2-5-17(12-14)25-21(27)19(20(26)23-25)13-16-6-3-11-24(16)15-7-9-18(10-8-15)30(22,28)29/h2-13H,1H3,(H,23,26)(H2,22,28,29)/b19-13-
InChIKeyCFUQZENQGQYKPA-UYRXBGFRSA-N
XLogP1.89
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide (CID 2189107) is 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is Cc1cccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)c1.
What is the InChIKey of 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
The InChIKey is CFUQZENQGQYKPA-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H18N4O4S/c1-14-4-2-5-17(12-14)25-21(27)19(20(26)23-25)13-16-6-3-11-24(16)15-7-9-18(10-8-15)30(22,28)29/h2-13H,1H3,(H,23,26)(H2,22,28,29)/b19-13-.
What are the key properties of 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide?
4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide has a molecular weight of 422.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-[1-(3-methylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 2189107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).