benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate

C23H25N3O6S — CID 125499396

IUPACbenzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C23H25N3O6S/c27-21-19-10-4-5-11-20(19)22(28)26(21)13-14-33(30,31)24-18-9-6-12-25(15-18)23(29)32-16-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,24H,6,9,12-16H2/t18-/m0/s1
InChIKeyOGTVSHXDKVIUFK-SFHVURJKSA-N
MW471.54 g/mol
LogP2.00
Rot. Bonds7

About benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate

benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate (PubChem CID 125499396) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate
PubChem CID125499396
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Namebenzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C23H25N3O6S/c27-21-19-10-4-5-11-20(19)22(28)26(21)13-14-33(30,31)24-18-9-6-12-25(15-18)23(29)32-16-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,24H,6,9,12-16H2/t18-/m0/s1
InChIKeyOGTVSHXDKVIUFK-SFHVURJKSA-N
XLogP2.00
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
CID 23005465
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate (CID 125499396) is benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H](NS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate?
The InChIKey is OGTVSHXDKVIUFK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O6S/c27-21-19-10-4-5-11-20(19)22(28)26(21)13-14-33(30,31)24-18-9-6-12-25(15-18)23(29)32-16-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,24H,6,9,12-16H2/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate?
benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 125499396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).