2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate

C23H28N4O5S — CID 174360519

IUPAC2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
SMILESC=C1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)N=C1CC(=O)OCC.CCc1ccccc1N
InChIInChI=1S/C15H17N3O5S.C8H11N/c1-4-23-14(19)9-13-10(2)15(20)18(16-13)12-7-5-11(6-8-12)17-24(3,21)22;1-2-7-5-3-4-6-8(7)9/h5-8,17H,2,4,9H2,1,3H3;3-6H,2,9H2,1H3
InChIKeyALOQOWCYVYMOQB-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.10
Rot. Bonds7

About 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate

2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate (PubChem CID 174360519) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate.

Molecular Properties

Compound Name2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
PubChem CID174360519
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
SMILESC=C1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)N=C1CC(=O)OCC.CCc1ccccc1N
InChIInChI=1S/C15H17N3O5S.C8H11N/c1-4-23-14(19)9-13-10(2)15(20)18(16-13)12-7-5-11(6-8-12)17-24(3,21)22;1-2-7-5-3-4-6-8(7)9/h5-8,17H,2,4,9H2,1,3H3;3-6H,2,9H2,1H3
InChIKeyALOQOWCYVYMOQB-UHFFFAOYSA-N
XLogP3.10
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate
CID 174360520
ethyl 2-[1-(4-acetamidophenyl)-4-methylidene-5-oxopyrazol-3-yl]acetate
CID 174312995
methyl 3-amino-4-[3-(2-ethoxy-2-oxoethyl)-4-methylidene-5-oxopyrazol-1-yl]benzoate
CID 174315030
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
methyl 2-[(4E)-4-(1-ethoxypropylidene)-1-(4-fluorophenyl)-5-oxopyrazol-3-yl]acetate
CID 25250168
ethyl 2-[4-(benzenesulfonamido)phenyl]acetate
CID 23333624
2-ethylaniline;sulfuric acid
CID 67820112
ethyl 2-[4-(methanesulfonamido)anilino]benzoate
CID 112989811
ethyl 4-[(2,3-diaminophenyl)sulfonylamino]benzoate
CID 90419987
benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568481
(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 61173370

Frequently Asked Questions

What is the IUPAC name of 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
The IUPAC name of 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate (CID 174360519) is 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate.
What is the SMILES notation for 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
The canonical SMILES for 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate is C=C1C(=O)N(c2ccc(NS(C)(=O)=O)cc2)N=C1CC(=O)OCC.CCc1ccccc1N.
What is the InChIKey of 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
The InChIKey is ALOQOWCYVYMOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S.C8H11N/c1-4-23-14(19)9-13-10(2)15(20)18(16-13)12-7-5-11(6-8-12)17-24(3,21)22;1-2-7-5-3-4-6-8(7)9/h5-8,17H,2,4,9H2,1,3H3;3-6H,2,9H2,1H3.
What are the key properties of 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate?
2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate has a molecular weight of 472.57 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylaniline;ethyl 2-[1-[4-(methanesulfonamido)phenyl]-4-methylidene-5-oxopyrazol-3-yl]acetate is sourced from PubChem (CID 174360519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).