(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide

C13H15NO3S — CID 114618691

IUPAC(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
SMILESC=C(C)CNC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-11(2)10-14-13(15)8-9-18(16,17)12-6-4-3-5-7-12/h3-9H,1,10H2,2H3,(H,14,15)/b9-8+
InChIKeySRMJZQXXTLKSMR-CMDGGOBGSA-N
MW265.33 g/mol
LogP1.67
Rot. Bonds5

About (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide

(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide (PubChem CID 114618691) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
PubChem CID114618691
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide
SMILESC=C(C)CNC(=O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO3S/c1-11(2)10-14-13(15)8-9-18(16,17)12-6-4-3-5-7-12/h3-9H,1,10H2,2H3,(H,14,15)/b9-8+
InChIKeySRMJZQXXTLKSMR-CMDGGOBGSA-N
XLogP1.67
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(benzenesulfonyl)prop-2-enoyl]amino]acetate
CID 43623308
3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77114077
(E)-3-(benzenesulfonyl)-N-(4-hydroxypentyl)prop-2-enamide
CID 106120590
(E)-3-(benzenesulfonyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385183
5-(benzenesulfonyl)-3-methylpenta-2,4-dienoic acid
CID 91583799
(E)-3-(benzenesulfonyl)prop-2-enoic acid;pentahydrate
CID 19831534
1-(benzenesulfonamido)-3-(2-methylprop-2-enyl)thiourea
CID 5223896
methyl 2-[3-(benzenesulfonyl)prop-2-enoyl-ethylamino]acetate
CID 76911618
CID 88513820
CID 88513820
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
CID 129105097
(E)-3-(benzenesulfonyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 106156575
3-(benzenesulfonyl)-N-cyclohexylprop-2-enamide
CID 76873750

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide?
The IUPAC name of (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide (CID 114618691) is (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide?
The canonical SMILES for (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide is C=C(C)CNC(=O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide?
The InChIKey is SRMJZQXXTLKSMR-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-11(2)10-14-13(15)8-9-18(16,17)12-6-4-3-5-7-12/h3-9H,1,10H2,2H3,(H,14,15)/b9-8+.
What are the key properties of (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide?
(E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide has a molecular weight of 265.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)-N-(2-methylprop-2-enyl)prop-2-enamide is sourced from PubChem (CID 114618691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).