[3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate

C28H28N2O6S2 — CID 146638004

IUPAC[3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate
SMILESCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccc(-c2cccc(CN)c2)cc1)c1ccccn1
InChIInChI=1S/C28H28N2O6S2/c1-28(27-12-5-6-17-30-27,20-35-37(31,32)25-10-3-2-4-11-25)21-36-38(33,34)26-15-13-23(14-16-26)24-9-7-8-22(18-24)19-29/h2-18H,19-21,29H2,1H3
InChIKeyLPUNGAZOEDSIIW-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.28
Rot. Bonds11

About [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate

[3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate (PubChem CID 146638004) has the molecular formula C28H28N2O6S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate.

Molecular Properties

Compound Name[3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate
PubChem CID146638004
Molecular FormulaC28H28N2O6S2
Molecular Weight552.67 g/mol
Exact Mass552.14
IUPAC Name[3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate
SMILESCC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccc(-c2cccc(CN)c2)cc1)c1ccccn1
InChIInChI=1S/C28H28N2O6S2/c1-28(27-12-5-6-17-30-27,20-35-37(31,32)25-10-3-2-4-11-25)21-36-38(33,34)26-15-13-23(14-16-26)24-9-7-8-22(18-24)19-29/h2-18H,19-21,29H2,1H3
InChIKeyLPUNGAZOEDSIIW-UHFFFAOYSA-N
XLogP4.28
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

cobalt(2+);(3-phenylphenyl)methanamine;2-propylpyridine;diacetate
CID 174893341
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
[(2R)-3-hydroxy-2-methyl-2-phenylpropyl] benzenesulfonate
CID 166174406
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
(3-pyridin-4-ylphenyl)methanamine;dihydrochloride
CID 23086760
2-methylpropyl 4-phenylbenzenesulfonate
CID 139894245
(3-quinoxalin-6-ylphenyl)methanamine
CID 68623609
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
CID 10970062
[3-[4-(4-methoxyphenyl)phenyl]sulfonyloxy-2,2-bis[[4-(4-methoxyphenyl)phenyl]sulfonyloxymethyl]propyl] 4-(4-methoxyphenyl)benzenesulfonate
CID 23726441
2,2-dimethylpropane;phenylmethanamine
CID 158787980

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate?
The IUPAC name of [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate (CID 146638004) is [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate.
What is the SMILES notation for [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate?
The canonical SMILES for [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate is CC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccc(-c2cccc(CN)c2)cc1)c1ccccn1.
What is the InChIKey of [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate?
The InChIKey is LPUNGAZOEDSIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S2/c1-28(27-12-5-6-17-30-27,20-35-37(31,32)25-10-3-2-4-11-25)21-36-38(33,34)26-15-13-23(14-16-26)24-9-7-8-22(18-24)19-29/h2-18H,19-21,29H2,1H3.
What are the key properties of [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate?
[3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate has a molecular weight of 552.67 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyloxy)-2-methyl-2-pyridin-2-ylpropyl] 4-[3-(aminomethyl)phenyl]benzenesulfonate is sourced from PubChem (CID 146638004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).