(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide

C14H16N2O4S — CID 91642737

IUPAC(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
SMILESCOCC(C)S(=O)(=O)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O4S/c1-11(10-20-2)21(18,19)16-14(17)7-6-12-4-3-5-13(8-12)9-15/h3-8,11H,10H2,1-2H3,(H,16,17)/b7-6+
InChIKeyLLJKTLOJLHKMNR-VOTSOKGWSA-N
MW308.36 g/mol
LogP1.05
Rot. Bonds6

About (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide

(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide (PubChem CID 91642737) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
PubChem CID91642737
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide
SMILESCOCC(C)S(=O)(=O)NC(=O)/C=C/c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O4S/c1-11(10-20-2)21(18,19)16-14(17)7-6-12-4-3-5-13(8-12)9-15/h3-8,11H,10H2,1-2H3,(H,16,17)/b7-6+
InChIKeyLLJKTLOJLHKMNR-VOTSOKGWSA-N
XLogP1.05
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-cyanophenyl)-N-[(2R)-1-ethylsulfonylpropan-2-yl]prop-2-enamide
CID 96539648
(E)-3-(3-cyanophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115884334
3-(3-oxobut-1-enyl)benzonitrile
CID 54320698
4-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 81063460
3-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61245487
(E)-3-(3-cyanophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981033
propyl 3-(3-cyanophenyl)prop-2-enoate
CID 112727938
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
N-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(3-cyanophenyl)prop-2-enamide
CID 71882572
3-(3-cyanophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76939981
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
[4-(methanesulfonamido)phenyl] (E)-3-(3-cyanophenyl)prop-2-enoate
CID 60528107

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide (CID 91642737) is (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide is COCC(C)S(=O)(=O)NC(=O)/C=C/c1cccc(C#N)c1.
What is the InChIKey of (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide?
The InChIKey is LLJKTLOJLHKMNR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-11(10-20-2)21(18,19)16-14(17)7-6-12-4-3-5-13(8-12)9-15/h3-8,11H,10H2,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide?
(E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide has a molecular weight of 308.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyanophenyl)-N-(1-methoxypropan-2-ylsulfonyl)prop-2-enamide is sourced from PubChem (CID 91642737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).