(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide

C17H21N3O3S — CID 99626384

IUPAC(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)C[C@H](C)NC(=O)/C=C/c2ccnn2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-13-4-7-16(8-5-13)24(22,23)12-14(2)19-17(21)9-6-15-10-11-18-20(15)3/h4-11,14H,12H2,1-3H3,(H,19,21)/b9-6+/t14-/m0/s1
InChIKeyQCEOXVIAYPJNCO-MRZGDXHCSA-N
MW347.44 g/mol
LogP1.72
Rot. Bonds6

About (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide

(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide (PubChem CID 99626384) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
PubChem CID99626384
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
SMILESCc1ccc(S(=O)(=O)C[C@H](C)NC(=O)/C=C/c2ccnn2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-13-4-7-16(8-5-13)24(22,23)12-14(2)19-17(21)9-6-15-10-11-18-20(15)3/h4-11,14H,12H2,1-3H3,(H,19,21)/b9-6+/t14-/m0/s1
InChIKeyQCEOXVIAYPJNCO-MRZGDXHCSA-N
XLogP1.72
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide (CID 99626384) is (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide is Cc1ccc(S(=O)(=O)C[C@H](C)NC(=O)/C=C/c2ccnn2C)cc1.
What is the InChIKey of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
The InChIKey is QCEOXVIAYPJNCO-MRZGDXHCSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-4-7-16(8-5-13)24(22,23)12-14(2)19-17(21)9-6-15-10-11-18-20(15)3/h4-11,14H,12H2,1-3H3,(H,19,21)/b9-6+/t14-/m0/s1.
What are the key properties of (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide?
(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide has a molecular weight of 347.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 99626384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).