2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate

C27H31FN2O7S2 — CID 139966206

IUPAC2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
SMILESCC(=O)OCC(=C(C(=O)OCCC1(SN=O)CCN(C)CC1)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31FN2O7S2/c1-19(31)37-18-24(20-6-10-23(11-7-20)39(3,34)35)25(21-4-8-22(28)9-5-21)26(32)36-17-14-27(38-29-33)12-15-30(2)16-13-27/h4-11H,12-18H2,1-3H3
InChIKeyDJQQZZOUWAQCCC-UHFFFAOYSA-N
MW578.68 g/mol
LogP4.52
Rot. Bonds11

About 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate

2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate (PubChem CID 139966206) has the molecular formula C27H31FN2O7S2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate.

Molecular Properties

Compound Name2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
PubChem CID139966206
Molecular FormulaC27H31FN2O7S2
Molecular Weight578.68 g/mol
Exact Mass578.16
IUPAC Name2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
SMILESCC(=O)OCC(=C(C(=O)OCCC1(SN=O)CCN(C)CC1)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C27H31FN2O7S2/c1-19(31)37-18-24(20-6-10-23(11-7-20)39(3,34)35)25(21-4-8-22(28)9-5-21)26(32)36-17-14-27(38-29-33)12-15-30(2)16-13-27/h4-11H,12-18H2,1-3H3
InChIKeyDJQQZZOUWAQCCC-UHFFFAOYSA-N
XLogP4.52
TPSA119.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.68
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide
CID 44399007
(E)-diethylamino-[[(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoyl]oxymethoxyimino]-oxidoazanium
CID 44437287
2-(4-methylsulfonylphenyl)ethyl 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575548
2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide
CID 11541332
2-(4-methylsulfonylphenyl)ethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 71575121
3-[4-(2-nitrososulfanylpropan-2-yl)-2-oxo-1,3-oxazolidin-3-yl]propyl (Z)-4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 10145806
[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
CID 10279722
2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
CID 11541333
2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
CID 11641774
[(Z)-3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
CID 18768689
1-(2-(2,4-Difluorophenyl)ethyl]-4-(4-methoxycarbonylphenylsulphonyl)piperidine
CID 23499480
2-[4-Acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
CID 69568557

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The IUPAC name of 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate (CID 139966206) is 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate.
What is the SMILES notation for 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The canonical SMILES for 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate is CC(=O)OCC(=C(C(=O)OCCC1(SN=O)CCN(C)CC1)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
The InChIKey is DJQQZZOUWAQCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O7S2/c1-19(31)37-18-24(20-6-10-23(11-7-20)39(3,34)35)25(21-4-8-22(28)9-5-21)26(32)36-17-14-27(38-29-33)12-15-30(2)16-13-27/h4-11H,12-18H2,1-3H3.
What are the key properties of 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate?
2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate has a molecular weight of 578.68 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)ethyl 4-acetyloxy-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate is sourced from PubChem (CID 139966206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).