(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide

C21H23NO2S — CID 177395468

IUPAC(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)/C=C(\C#Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C21H23NO2S/c1-4-22(5-2)25(23,24)17-20(21-14-10-9-11-18(21)3)16-15-19-12-7-6-8-13-19/h6-14,17H,4-5H2,1-3H3/b20-17+
InChIKeyPSSZGNQPIJVVAW-LVZFUZTISA-N
MW353.49 g/mol
LogP4.06
Rot. Bonds5

About (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide

(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide (PubChem CID 177395468) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide.

Molecular Properties

Compound Name(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide
PubChem CID177395468
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)/C=C(\C#Cc1ccccc1)c1ccccc1C
InChIInChI=1S/C21H23NO2S/c1-4-22(5-2)25(23,24)17-20(21-14-10-9-11-18(21)3)16-15-19-12-7-6-8-13-19/h6-14,17H,4-5H2,1-3H3/b20-17+
InChIKeyPSSZGNQPIJVVAW-LVZFUZTISA-N
XLogP4.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide
CID 177434528
N-ethyl-N-[3-(3-phenylprop-2-ynylamino)propyl]methanesulfonamide
CID 62339519
1-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-methylbenzene
CID 143750255
2-[ethyl(propan-2-yl)amino]-1-(2-methylphenyl)ethanone
CID 43795126
N-ethyl-N-(2-hydroxyethyl)-3-phenylprop-2-ynamide
CID 60957047
N-ethylsulfonyl-2-methylbenzamide
CID 18331687
2-ethyl-5-(2-phenylethynyl)benzene-1,3-diol
CID 122603261
3-[N-(diethylsulfamoyl)-2-methylanilino]propanoic acid
CID 60827828
(3-ethyloxiran-2-yl) 2-methylbenzoate
CID 174899248
S-ethylsulfanyl 2-methylbenzenecarbothioate
CID 87154325
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
(E)-N-ethyl-N-(3-hydroxypropyl)-2-phenylethenesulfonamide
CID 115755506

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
The IUPAC name of (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide (CID 177395468) is (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide.
What is the SMILES notation for (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
The canonical SMILES for (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide is CCN(CC)S(=O)(=O)/C=C(\C#Cc1ccccc1)c1ccccc1C.
What is the InChIKey of (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
The InChIKey is PSSZGNQPIJVVAW-LVZFUZTISA-N. The full InChI is InChI=1S/C21H23NO2S/c1-4-22(5-2)25(23,24)17-20(21-14-10-9-11-18(21)3)16-15-19-12-7-6-8-13-19/h6-14,17H,4-5H2,1-3H3/b20-17+.
What are the key properties of (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide has a molecular weight of 353.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide is sourced from PubChem (CID 177395468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).