[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate

C28H43N3O6S — CID 175533409

IUPAC[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(S(=O)(=O)CCCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C28H43N3O6S/c29-28(34)37-23-17-20-30(21-18-23)38(35,36)22-14-10-8-6-4-2-1-3-5-7-9-13-19-31-26(32)24-15-11-12-16-25(24)27(31)33/h11-12,15-16,23H,1-10,13-14,17-22H2,(H2,29,34)
InChIKeyYNABUKXHAKESLI-UHFFFAOYSA-N
MW549.73 g/mol
LogP4.85
Rot. Bonds17

About [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate

[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate (PubChem CID 175533409) has the molecular formula C28H43N3O6S and a molecular weight of 549.73 g/mol. Its IUPAC name is [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
PubChem CID175533409
Molecular FormulaC28H43N3O6S
Molecular Weight549.73 g/mol
Exact Mass549.29
IUPAC Name[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate
SMILESNC(=O)OC1CCN(S(=O)(=O)CCCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C28H43N3O6S/c29-28(34)37-23-17-20-30(21-18-23)38(35,36)22-14-10-8-6-4-2-1-3-5-7-9-13-19-31-26(32)24-15-11-12-16-25(24)27(31)33/h11-12,15-16,23H,1-10,13-14,17-22H2,(H2,29,34)
InChIKeyYNABUKXHAKESLI-UHFFFAOYSA-N
XLogP4.85
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]piperidine-4-carboxamide
CID 110678594
5-(1,3-dioxoisoindol-2-yl)pentane-1-sulfonyl chloride;thiohydroxylamine
CID 145227537
2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
CID 110346889
2-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)propyl]isoindole-1,3-dione;hydrochloride
CID 120711835
2-(2-pyrrolidin-1-ylsulfonylethyl)isoindole-1,3-dione
CID 17422099
2-[3-[(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)sulfonyl]propyl]isoindole-1,3-dione
CID 120712836
2-[3-[3-(methylamino)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120715473
2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione
CID 120710927
2-[3-[3-(1-aminoethyl)piperidin-1-yl]sulfonylpropyl]isoindole-1,3-dione;hydrochloride
CID 120710926
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[2-(3-methylpiperidin-1-yl)sulfonylethyl]isoindole-1,3-dione
CID 16811271
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate?
The IUPAC name of [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate (CID 175533409) is [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate?
The canonical SMILES for [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate is NC(=O)OC1CCN(S(=O)(=O)CCCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate?
The InChIKey is YNABUKXHAKESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6S/c29-28(34)37-23-17-20-30(21-18-23)38(35,36)22-14-10-8-6-4-2-1-3-5-7-9-13-19-31-26(32)24-15-11-12-16-25(24)27(31)33/h11-12,15-16,23H,1-10,13-14,17-22H2,(H2,29,34).
What are the key properties of [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate?
[1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate has a molecular weight of 549.73 g/mol, XLogP of 4.85, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[14-(1,3-dioxoisoindol-2-yl)tetradecylsulfonyl]piperidin-4-yl] carbamate is sourced from PubChem (CID 175533409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).