[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate

C27H31NO6S — CID 91308196

IUPAC[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(Cc2ccccc2COCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H31NO6S/c1-21-14-16-25(17-15-21)35(30,31)34-28(26(29)33-27(2,3)4)18-23-12-8-9-13-24(23)20-32-19-22-10-6-5-7-11-22/h5-17H,18-20H2,1-4H3
InChIKeyWFFACGZIKGTXKY-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.77
Rot. Bonds9

About [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate

[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate (PubChem CID 91308196) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate
PubChem CID91308196
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ON(Cc2ccccc2COCc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H31NO6S/c1-21-14-16-25(17-15-21)35(30,31)34-28(26(29)33-27(2,3)4)18-23-12-8-9-13-24(23)20-32-19-22-10-6-5-7-11-22/h5-17H,18-20H2,1-4H3
InChIKeyWFFACGZIKGTXKY-UHFFFAOYSA-N
XLogP5.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
CID 91361346
[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate
CID 90979786
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
CID 24862126
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
CID 91262778
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
tert-butyl (1R)-7-[methyl-(4-methylphenyl)sulfonylamino]-2-oxo-6-(phenylmethoxymethyl)bicyclo[3.2.0]hept-6-ene-1-carboxylate
CID 134944317
2-[2-benzyl-3-[2-(4-methylphenyl)sulfonyloxyethoxy]propoxy]ethyl 4-methylbenzenesulfonate
CID 15150266

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate (CID 91308196) is [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ON(Cc2ccccc2COCc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate?
The InChIKey is WFFACGZIKGTXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-21-14-16-25(17-15-21)35(30,31)34-28(26(29)33-27(2,3)4)18-23-12-8-9-13-24(23)20-32-19-22-10-6-5-7-11-22/h5-17H,18-20H2,1-4H3.
What are the key properties of [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate?
[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate has a molecular weight of 497.61 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 91308196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).