heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate

C30H31NO4S — CID 76653749

IUPACheptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
SMILESCCCCCCCOC(=O)C(=CC=Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31NO4S/c1-2-3-4-5-13-23-35-30(32)29(36(33,34)24-15-7-6-8-16-24)21-14-22-31-27-19-11-9-17-25(27)26-18-10-12-20-28(26)31/h6-12,14-22H,2-5,13,23H2,1H3
InChIKeyKHFXNYTUNNWBLM-UHFFFAOYSA-N
MW501.65 g/mol
LogP7.14
Rot. Bonds11

About heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate

heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate (PubChem CID 76653749) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate.

Molecular Properties

Compound Nameheptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
PubChem CID76653749
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Nameheptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
SMILESCCCCCCCOC(=O)C(=CC=Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31NO4S/c1-2-3-4-5-13-23-35-30(32)29(36(33,34)24-15-7-6-8-16-24)21-14-22-31-27-19-11-9-17-25(27)26-18-10-12-20-28(26)31/h6-12,14-22H,2-5,13,23H2,1H3
InChIKeyKHFXNYTUNNWBLM-UHFFFAOYSA-N
XLogP7.14
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
octyl (2E,4E)-2-(benzenesulfonyl)-5-[4-[(1Z,3E)-4-benzyl-5-octylperoxypenta-1,3-dienyl]piperazin-1-yl]penta-2,4-dienoate
CID 59971621
octyl 2-(benzenesulfonyl)prop-2-enoate
CID 89351814
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
octyl (E)-2-(benzenesulfonyl)-5-(diethylamino)-4-methylpent-2-enoate
CID 139470248
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
[(2Z,4E)-2-(benzenesulfonyl)-5-[benzyl-[6-[benzyl-[(1E,3Z)-5-octoxy-5-oxo-4-phenylsulfanylpenta-1,3-dienyl]amino]hexyl]amino]penta-2,4-dienoyl]oxythallium
CID 143968141
ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
[2,4-bis(2,2-dimethylpropyl)phenyl] (2Z,4E)-5-(dibutylamino)-2-naphthalen-1-ylsulfonylpenta-2,4-dienoate;dodecyl (2Z,4E)-2-(benzenesulfonyl)-5-(dimethylamino)penta-2,4-dienoate;bis(octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate)
CID 165022163
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
octyl 2-cyano-5-phenylpenta-2,4-dienoate
CID 72606542
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate?
The IUPAC name of heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate (CID 76653749) is heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate.
What is the SMILES notation for heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate?
The canonical SMILES for heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate is CCCCCCCOC(=O)C(=CC=Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccccc1.
What is the InChIKey of heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate?
The InChIKey is KHFXNYTUNNWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-2-3-4-5-13-23-35-30(32)29(36(33,34)24-15-7-6-8-16-24)21-14-22-31-27-19-11-9-17-25(27)26-18-10-12-20-28(26)31/h6-12,14-22H,2-5,13,23H2,1H3.
What are the key properties of heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate?
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate has a molecular weight of 501.65 g/mol, XLogP of 7.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate is sourced from PubChem (CID 76653749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).