benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate

C20H24N2O5S — CID 72529595

IUPACbenzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CN(C(=O)OCc3ccccc3)CCC2N)cc1
InChIInChI=1S/C20H24N2O5S/c1-15-7-9-17(10-8-15)28(24,25)27-19-13-22(12-11-18(19)21)20(23)26-14-16-5-3-2-4-6-16/h2-10,18-19H,11-14,21H2,1H3
InChIKeyXVIBCNQBYCYALT-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.44
Rot. Bonds5

About benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate

benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (PubChem CID 72529595) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
PubChem CID72529595
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namebenzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CN(C(=O)OCc3ccccc3)CCC2N)cc1
InChIInChI=1S/C20H24N2O5S/c1-15-7-9-17(10-8-15)28(24,25)27-19-13-22(12-11-18(19)21)20(23)26-14-16-5-3-2-4-6-16/h2-10,18-19H,11-14,21H2,1H3
InChIKeyXVIBCNQBYCYALT-UHFFFAOYSA-N
XLogP2.44
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
ethyl 4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 68628868
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
benzyl 4-(2-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 175398189
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
6-O-benzyl 1-O-tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
CID 118578460
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (CID 72529595) is benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC2CN(C(=O)OCc3ccccc3)CCC2N)cc1.
What is the InChIKey of benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The InChIKey is XVIBCNQBYCYALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-15-7-9-17(10-8-15)28(24,25)27-19-13-22(12-11-18(19)21)20(23)26-14-16-5-3-2-4-6-16/h2-10,18-19H,11-14,21H2,1H3.
What are the key properties of benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 72529595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).