tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate

C20H25NO5S — CID 10287389

IUPACtert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO5S/c1-14-6-12-17(13-7-14)27(23,24)18(21-19(22)26-20(2,3)4)15-8-10-16(25-5)11-9-15/h6-13,18H,1-5H3,(H,21,22)
InChIKeyIQKVGORNZUVCMF-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate

tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate (PubChem CID 10287389) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
PubChem CID10287389
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Nametert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H25NO5S/c1-14-6-12-17(13-7-14)27(23,24)18(21-19(22)26-20(2,3)4)15-8-10-16(25-5)11-9-15/h6-13,18H,1-5H3,(H,21,22)
InChIKeyIQKVGORNZUVCMF-UHFFFAOYSA-N
XLogP4.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
CID 124581087
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
[(6-methoxy-3-pyridinyl)-(4-methylphenyl)sulfonylmethyl]carbamic acid
CID 23110204
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
CID 12965374
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate (CID 10287389) is tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate is COc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
The InChIKey is IQKVGORNZUVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-14-6-12-17(13-7-14)27(23,24)18(21-19(22)26-20(2,3)4)15-8-10-16(25-5)11-9-15/h6-13,18H,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate?
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate has a molecular weight of 391.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate is sourced from PubChem (CID 10287389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).