1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one

C29H39N3O6SSi — CID 67112707

IUPAC1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one
SMILESC=CC[C@H]([C@@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C29H39N3O6SSi/c1-7-11-26(27(38-40(5,6)29(2,3)4)19-14-23-12-9-8-10-13-23)31-21-20-30(22-28(31)33)39(36,37)25-17-15-24(16-18-25)32(34)35/h7-10,12-19,26-27H,1,11,20-22H2,2-6H3/b19-14+/t26-,27-/m1/s1
InChIKeyLVYHXMNWDWUJBK-QIPRZIDWSA-N
MW585.80 g/mol
LogP5.48
Rot. Bonds11

About 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one

1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 67112707) has the molecular formula C29H39N3O6SSi and a molecular weight of 585.80 g/mol. Its IUPAC name is 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID67112707
Molecular FormulaC29H39N3O6SSi
Molecular Weight585.80 g/mol
Exact Mass585.23
IUPAC Name1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one
SMILESC=CC[C@H]([C@@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C29H39N3O6SSi/c1-7-11-26(27(38-40(5,6)29(2,3)4)19-14-23-12-9-8-10-13-23)31-21-20-30(22-28(31)33)39(36,37)25-17-15-24(16-18-25)32(34)35/h7-10,12-19,26-27H,1,11,20-22H2,2-6H3/b19-14+/t26-,27-/m1/s1
InChIKeyLVYHXMNWDWUJBK-QIPRZIDWSA-N
XLogP5.48
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.80
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 102397506
tert-butyl-dimethyl-[(1Z,3Z)-4-(4-nitrophenyl)-1-phenylbuta-1,3-dienoxy]silane
CID 102342625
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-nitroanilino)ethanone
CID 9082198
tert-butyl-dimethyl-[(E)-1-[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-2-phenylethenyl]silane
CID 177256886
4-(4-nitrophenyl)sulfonyl-1-(oxan-4-yl)piperazin-2-one
CID 67085165
(E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,5-diphenylpent-4-en-1-ol
CID 11545158
1-(4-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 101053011
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-7-(4-nitrophenyl)-3-oxohept-6-enoate
CID 102173385
4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
CID 139051166
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
tert-butyl-dimethyl-[(S)-[(1S,3R)-3-[(4-nitrophenyl)methyl]cyclopentyl]-phenylmethoxy]silane
CID 58126646

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one (CID 67112707) is 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one is C=CC[C@H]([C@@H](/C=C/c1ccccc1)O[Si](C)(C)C(C)(C)C)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is LVYHXMNWDWUJBK-QIPRZIDWSA-N. The full InChI is InChI=1S/C29H39N3O6SSi/c1-7-11-26(27(38-40(5,6)29(2,3)4)19-14-23-12-9-8-10-13-23)31-21-20-30(22-28(31)33)39(36,37)25-17-15-24(16-18-25)32(34)35/h7-10,12-19,26-27H,1,11,20-22H2,2-6H3/b19-14+/t26-,27-/m1/s1.
What are the key properties of 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one?
1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 585.80 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylhepta-1,6-dien-4-yl]-4-(4-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 67112707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).