tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate

C22H29NO5S — CID 10047714

IUPACtert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C22H29NO5S/c1-15-13-19(27-7)16(2)17(3)20(15)29(25,26)23(21(24)28-22(4,5)6)14-18-11-9-8-10-12-18/h8-13H,14H2,1-7H3
InChIKeyBXZSKCFDBVRQCF-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate

tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate (PubChem CID 10047714) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
PubChem CID10047714
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC Nametert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C22H29NO5S/c1-15-13-19(27-7)16(2)17(3)20(15)29(25,26)23(21(24)28-22(4,5)6)14-18-11-9-8-10-12-18/h8-13H,14H2,1-7H3
InChIKeyBXZSKCFDBVRQCF-UHFFFAOYSA-N
XLogP4.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-benzoylphenyl)methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10210100
tert-butyl N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]carbamate
CID 150196264
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
2-[1H-indol-5-ylmethyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22596200
(2S)-2-[[cyclopenta[b]pyran-2-yl(phenyl)methyl]-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87975048
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate
CID 159188297
tert-butyl N-[[benzyl-(4-methylphenyl)sulfonylcarbamoyl]-methylamino]-N-ethylcarbamate
CID 11812570
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
(2S)-2-[[3-(1-benzofuran-2-yl)phenyl]methyl-(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-3-phenylpropanoate;tetraethylazanium
CID 10233860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate (CID 10047714) is tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate is COc1cc(C)c(S(=O)(=O)N(Cc2ccccc2)C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate?
The InChIKey is BXZSKCFDBVRQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-15-13-19(27-7)16(2)17(3)20(15)29(25,26)23(21(24)28-22(4,5)6)14-18-11-9-8-10-12-18/h8-13H,14H2,1-7H3.
What are the key properties of tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate?
tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate has a molecular weight of 419.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate is sourced from PubChem (CID 10047714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).