4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

C22H26N4O3S — CID 171634219

IUPAC4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)c(C)c1
InChIInChI=1S/C22H26N4O3S/c1-5-25(6-2)19-8-7-17(15(3)13-19)14-21-16(4)24-26(22(21)27)18-9-11-20(12-10-18)30(23,28)29/h7-14H,5-6H2,1-4H3,(H2,23,28,29)/b21-14+
InChIKeyLRWFGWZTFWBHEY-KGENOOAVSA-N
MW426.54 g/mol
LogP3.29
Rot. Bonds6

About 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 171634219) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID171634219
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)c(C)c1
InChIInChI=1S/C22H26N4O3S/c1-5-25(6-2)19-8-7-17(15(3)13-19)14-21-16(4)24-26(22(21)27)18-9-11-20(12-10-18)30(23,28)29/h7-14H,5-6H2,1-4H3,(H2,23,28,29)/b21-14+
InChIKeyLRWFGWZTFWBHEY-KGENOOAVSA-N
XLogP3.29
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 171634219) is 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is CCN(CC)c1ccc(/C=C2/C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)c(C)c1.
What is the InChIKey of 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is LRWFGWZTFWBHEY-KGENOOAVSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-25(6-2)19-8-7-17(15(3)13-19)14-21-16(4)24-26(22(21)27)18-9-11-20(12-10-18)30(23,28)29/h7-14H,5-6H2,1-4H3,(H2,23,28,29)/b21-14+.
What are the key properties of 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[[4-(diethylamino)-2-methylphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 171634219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).