[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate

C20H25NO6S — CID 90979786

IUPAC[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate
SMILESCOCc1cccc(CN(OS(=O)(=O)c2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H25NO6S/c1-20(2,3)26-19(22)21(14-16-9-8-10-17(13-16)15-25-4)27-28(23,24)18-11-6-5-7-12-18/h5-13H,14-15H2,1-4H3
InChIKeyPVKANLXOHUDAHX-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.89
Rot. Bonds7

About [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate

[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate (PubChem CID 90979786) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate.

Molecular Properties

Compound Name[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate
PubChem CID90979786
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate
SMILESCOCc1cccc(CN(OS(=O)(=O)c2ccccc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H25NO6S/c1-20(2,3)26-19(22)21(14-16-9-8-10-17(13-16)15-25-4)27-28(23,24)18-11-6-5-7-12-18/h5-13H,14-15H2,1-4H3
InChIKeyPVKANLXOHUDAHX-UHFFFAOYSA-N
XLogP3.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate with MolForge

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Related Compounds

[(2-methylpropan-2-yl)oxycarbonyl-[[2-(phenylmethoxymethyl)phenyl]methyl]amino] 4-methylbenzenesulfonate
CID 91308196
3-[3-[[benzenesulfonyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]propanoic acid
CID 91549519
[[4-(hydroxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-methylbenzenesulfonate
CID 91361346
tert-butyl N-[2-(benzenesulfonyl)ethyl]-N-phenylmethoxycarbamate
CID 24862126
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
N,N-dibenzyl-3-(methoxymethyl)benzamide
CID 55436683
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857

Frequently Asked Questions

What is the IUPAC name of [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate?
The IUPAC name of [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate (CID 90979786) is [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate.
What is the SMILES notation for [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate?
The canonical SMILES for [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate is COCc1cccc(CN(OS(=O)(=O)c2ccccc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate?
The InChIKey is PVKANLXOHUDAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6S/c1-20(2,3)26-19(22)21(14-16-9-8-10-17(13-16)15-25-4)27-28(23,24)18-11-6-5-7-12-18/h5-13H,14-15H2,1-4H3.
What are the key properties of [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate?
[[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate has a molecular weight of 407.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(methoxymethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzenesulfonate is sourced from PubChem (CID 90979786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).