(E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide

C13H17NO3S — CID 14940601

IUPAC(E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)/C=C/C(=O)NC(C)C)cc1
InChIInChI=1S/C13H17NO3S/c1-10(2)14-13(15)8-9-18(16,17)12-6-4-11(3)5-7-12/h4-10H,1-3H3,(H,14,15)/b9-8+
InChIKeyRVIPKPTXOXGQFQ-CMDGGOBGSA-N
MW267.35 g/mol
LogP1.81
Rot. Bonds4

About (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide

(E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide (PubChem CID 14940601) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide
PubChem CID14940601
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide
SMILESCc1ccc(S(=O)(=O)/C=C/C(=O)NC(C)C)cc1
InChIInChI=1S/C13H17NO3S/c1-10(2)14-13(15)8-9-18(16,17)12-6-4-11(3)5-7-12/h4-10H,1-3H3,(H,14,15)/b9-8+
InChIKeyRVIPKPTXOXGQFQ-CMDGGOBGSA-N
XLogP1.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5,6-trimethyl-3-[(4-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 3646198
2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 5104442
(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
3-[(4-methylphenyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 16392441
N~1~-Cyclohexyl-1-[(4-methylphenyl)sulfonyl]-1-cyclopropanecarboxamide
CID 3434568
N-cyclohexyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759090
N-benzyl-2-tosylacetamide
CID 6460081
(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)propanamide
CID 10384666
N-cyclohexyl-S,S-dioxobenzo(b)tiophene-2-carboxamide
CID 9860832
N-benzyl-3-(4-methylphenyl)sulfonylpropanamide
CID 759101
2-(4-methylphenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 846730
3-[(4-methylphenyl)sulfanyl]-N-(propan-2-yl)propanamide
CID 848239

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide (CID 14940601) is (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide is Cc1ccc(S(=O)(=O)/C=C/C(=O)NC(C)C)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide?
The InChIKey is RVIPKPTXOXGQFQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(2)14-13(15)8-9-18(16,17)12-6-4-11(3)5-7-12/h4-10H,1-3H3,(H,14,15)/b9-8+.
What are the key properties of (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide?
(E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide has a molecular weight of 267.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)sulfonyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 14940601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).