(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide

C15H19NO3S — CID 94190183

IUPAC(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide
SMILESC/C(=C\C(=O)N(C)S(=O)(=O)Cc1ccccc1)C1CC1
InChIInChI=1S/C15H19NO3S/c1-12(14-8-9-14)10-15(17)16(2)20(18,19)11-13-6-4-3-5-7-13/h3-7,10,14H,8-9,11H2,1-2H3/b12-10+
InChIKeyALZUZXGZTHECOT-ZRDIBKRKSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds5

About (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide

(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide (PubChem CID 94190183) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide
PubChem CID94190183
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide
SMILESC/C(=C\C(=O)N(C)S(=O)(=O)Cc1ccccc1)C1CC1
InChIInChI=1S/C15H19NO3S/c1-12(14-8-9-14)10-15(17)16(2)20(18,19)11-13-6-4-3-5-7-13/h3-7,10,14H,8-9,11H2,1-2H3/b12-10+
InChIKeyALZUZXGZTHECOT-ZRDIBKRKSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,2S)-N-benzylsulfonyl-2-(2-fluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 96997634
3-cyclopropyl-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbut-2-enamide
CID 127265601
N-(hydroxymethyl)-N-methyl-1-phenylmethanesulfonamide
CID 21297481
(E)-3-cyclopropyl-1-(2-methylphenyl)but-2-en-1-one
CID 162418317
N-[(2S)-2-hydroxypropyl]-N-methyl-1-phenylmethanesulfonamide
CID 94404339
2-[benzylsulfonyl(cyclopropylmethyl)amino]acetic acid
CID 43656223
N-methyl-1-phenyl-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 79716981
2-benzylsulfonyl-1-cyclohexylethanone
CID 104756083
N-[(1R)-1-(2-chlorophenyl)ethyl]-N-methyl-1-phenylmethanesulfonamide
CID 94605874
N-methyl-N-[1-[2-(4-methylpiperidin-1-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248479
2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 123764668
1-benzylsulfonyl-N-methyl-N-phenylpiperidine-4-carboxamide
CID 28633931

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide?
The IUPAC name of (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide (CID 94190183) is (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide is C/C(=C\C(=O)N(C)S(=O)(=O)Cc1ccccc1)C1CC1.
What is the InChIKey of (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide?
The InChIKey is ALZUZXGZTHECOT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12(14-8-9-14)10-15(17)16(2)20(18,19)11-13-6-4-3-5-7-13/h3-7,10,14H,8-9,11H2,1-2H3/b12-10+.
What are the key properties of (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide?
(E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide has a molecular weight of 293.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzylsulfonyl-3-cyclopropyl-N-methylbut-2-enamide is sourced from PubChem (CID 94190183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).