ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide

C19H27NO3S — CID 143418576

IUPACethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide
SMILESC=C/C=C(\C=C/C)C(NS(=O)(=O)c1ccc(C)cc1)C(C)=O.CC
InChIInChI=1S/C17H21NO3S.C2H6/c1-5-7-15(8-6-2)17(14(4)19)18-22(20,21)16-11-9-13(3)10-12-16;1-2/h5-12,17-18H,1H2,2-4H3;1-2H3/b8-6-,15-7+;
InChIKeyFYZLTIFONMFJIS-MMWRLFOHSA-N
MW349.50 g/mol
LogP3.95
Rot. Bonds7

About ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide

ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide (PubChem CID 143418576) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide
PubChem CID143418576
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Nameethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide
SMILESC=C/C=C(\C=C/C)C(NS(=O)(=O)c1ccc(C)cc1)C(C)=O.CC
InChIInChI=1S/C17H21NO3S.C2H6/c1-5-7-15(8-6-2)17(14(4)19)18-22(20,21)16-11-9-13(3)10-12-16;1-2/h5-12,17-18H,1H2,2-4H3;1-2H3/b8-6-,15-7+;
InChIKeyFYZLTIFONMFJIS-MMWRLFOHSA-N
XLogP3.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-methylphenyl)sulfonylamino]-3-oxobutanoate
CID 102140734
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
4-methyl-N-[(5E)-4-methylhepta-1,5-dien-3-yl]benzenesulfonamide
CID 100946178
propan-2-yl 3-methyl-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 101107926
4-methyl-N-nona-1,8-dien-5-ylbenzenesulfonamide
CID 25016898
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
phenyl (2E)-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]penta-2,4-dienoate
CID 101383030
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
[(4S)-4-[(4-methylphenyl)sulfonylamino]-5-phenylpent-1-en-3-yl] acetate
CID 54578575
methyl (E,4S,5S)-4-acetyloxy-5-[(4-methylphenyl)sulfonylamino]hex-2-enoate
CID 24764387

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide?
The IUPAC name of ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide (CID 143418576) is ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide.
What is the SMILES notation for ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide?
The canonical SMILES for ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide is C=C/C=C(\C=C/C)C(NS(=O)(=O)c1ccc(C)cc1)C(C)=O.CC.
What is the InChIKey of ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide?
The InChIKey is FYZLTIFONMFJIS-MMWRLFOHSA-N. The full InChI is InChI=1S/C17H21NO3S.C2H6/c1-5-7-15(8-6-2)17(14(4)19)18-22(20,21)16-11-9-13(3)10-12-16;1-2/h5-12,17-18H,1H2,2-4H3;1-2H3/b8-6-,15-7+;.
What are the key properties of ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide?
ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide has a molecular weight of 349.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-N-[(4E)-2-oxo-4-[(Z)-prop-1-enyl]hepta-4,6-dien-3-yl]benzenesulfonamide is sourced from PubChem (CID 143418576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).