(Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide

C21H23NO2S — CID 177434528

IUPAC(Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide
SMILESC=C1C=CC=CC1/C(C#Cc1ccccc1)=C/S(=O)(=O)N(CC)CC
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/h6-14,17,21H,3-5H2,1-2H3/b20-17+
InChIKeyQXUSUCJLXAIJSY-LVZFUZTISA-N
MW353.49 g/mol
LogP3.89
Rot. Bonds5

About (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide

(Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide (PubChem CID 177434528) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide.

Molecular Properties

Compound Name(Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide
PubChem CID177434528
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name(Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide
SMILESC=C1C=CC=CC1/C(C#Cc1ccccc1)=C/S(=O)(=O)N(CC)CC
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/h6-14,17,21H,3-5H2,1-2H3/b20-17+
InChIKeyQXUSUCJLXAIJSY-LVZFUZTISA-N
XLogP3.89
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 ≤ 53.89
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

(E)-N,N-diethyl-2-(2-methylphenyl)-4-phenylbut-1-en-3-yne-1-sulfonamide
CID 177395468
1-(6-methylidenecyclohexa-2,4-dien-1-yl)ethanone
CID 130027554
N-ethyl-N-(2-hydroxyethyl)-3-phenylprop-2-ynamide
CID 60957047
(6R)-6-(2-phenylethynyl)cyclohexa-2,4-dien-1-one
CID 175981708
N-ethyl-N-[3-(3-phenylprop-2-ynylamino)propyl]methanesulfonamide
CID 62339519
3-[ethyl-[(E)-2-phenylethenyl]sulfonylamino]propanoic acid
CID 55028770
N-[(3E)-3-(benzenesulfonyl)-5-methylhexa-3,5-dienyl]-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 16724424
N-benzyl-N-ethylethenesulfonamide
CID 130543897
N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
CID 25227650
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
N,N-diethyl-4-(N-phenylanilino)benzenesulfonamide
CID 20654617
N-benzyl-N-ethylbenzenesulfonamide
CID 668950

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
The IUPAC name of (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide (CID 177434528) is (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide.
What is the SMILES notation for (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
The canonical SMILES for (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide is C=C1C=CC=CC1/C(C#Cc1ccccc1)=C/S(=O)(=O)N(CC)CC.
What is the InChIKey of (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
The InChIKey is QXUSUCJLXAIJSY-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/h6-14,17,21H,3-5H2,1-2H3/b20-17+.
What are the key properties of (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide?
(Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide has a molecular weight of 353.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-diethyl-2-(6-methylidenecyclohexa-2,4-dien-1-yl)-4-phenylbut-1-en-3-yne-1-sulfonamide is sourced from PubChem (CID 177434528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).