4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide

C16H15N3O3S2 — CID 1154578

IUPAC4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(C)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-3-6-13(23-10)9-15-11(2)18-19(16(15)20)12-4-7-14(8-5-12)24(17,21)22/h3-9H,1-2H3,(H2,17,21,22)/b15-9-
InChIKeyJNGCXUATWMWFMK-DHDCSXOGSA-N
MW361.45 g/mol
LogP2.51
Rot. Bonds3

About 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide

4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 1154578) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID1154578
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(C)s1
InChIInChI=1S/C16H15N3O3S2/c1-10-3-6-13(23-10)9-15-11(2)18-19(16(15)20)12-4-7-14(8-5-12)24(17,21)22/h3-9H,1-2H3,(H2,17,21,22)/b15-9-
InChIKeyJNGCXUATWMWFMK-DHDCSXOGSA-N
XLogP2.51
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide (CID 1154578) is 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide is CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(C)s1.
What is the InChIKey of 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is JNGCXUATWMWFMK-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-10-3-6-13(23-10)9-15-11(2)18-19(16(15)20)12-4-7-14(8-5-12)24(17,21)22/h3-9H,1-2H3,(H2,17,21,22)/b15-9-.
What are the key properties of 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 361.45 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 1154578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).