(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C16H21N3O3S — CID 51983675

IUPAC(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCCN(C[C@@H](C)C#N)C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-4-19(12-13(2)11-17)16(20)10-7-14-5-8-15(9-6-14)18-23(3,21)22/h5-10,13,18H,4,12H2,1-3H3/b10-7+/t13-/m0/s1
InChIKeyCTQKYRQDHDHZDI-RSPDNQDQSA-N
MW335.43 g/mol
LogP2.08
Rot. Bonds7

About (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 51983675) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID51983675
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCCN(C[C@@H](C)C#N)C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C16H21N3O3S/c1-4-19(12-13(2)11-17)16(20)10-7-14-5-8-15(9-6-14)18-23(3,21)22/h5-10,13,18H,4,12H2,1-3H3/b10-7+/t13-/m0/s1
InChIKeyCTQKYRQDHDHZDI-RSPDNQDQSA-N
XLogP2.08
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(methanesulfonamido)phenyl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 31245132
3-[4-(1-cyanopropylsulfonylamino)phenyl]prop-2-enoic acid
CID 77071987
(E)-3-[4-(methanesulfonamido)phenyl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 51333617
(E)-N-ethyl-3-(4-methoxyphenyl)-N-(2-sulfanylpropyl)prop-2-enamide
CID 146661377
3-[(4-bromophenyl)sulfamoyl]-N-(2-cyanopropyl)-N-ethylbenzamide
CID 60555353
(E)-N-[2-(2-ethylanilino)-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]-N-methylprop-2-enamide
CID 46564044
4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
CID 94205574
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 76870664
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
3-[ethyl-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]propanoic acid
CID 61007476
(E)-N-(2-cyanopropyl)-N-ethyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 60555328
N-[4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156553

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 51983675) is (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is CCN(C[C@@H](C)C#N)C(=O)/C=C/c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is CTQKYRQDHDHZDI-RSPDNQDQSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-19(12-13(2)11-17)16(20)10-7-14-5-8-15(9-6-14)18-23(3,21)22/h5-10,13,18H,4,12H2,1-3H3/b10-7+/t13-/m0/s1.
What are the key properties of (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 335.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 51983675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).