tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate

C19H23NO5S — CID 16753136

IUPACtert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)25-18(21)20-17(14-10-12-15(24-4)13-11-14)26(22,23)16-8-6-5-7-9-16/h5-13,17H,1-4H3,(H,20,21)
InChIKeyJBOXLVHIHXWCPQ-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.69
Rot. Bonds5

About tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate (PubChem CID 16753136) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
PubChem CID16753136
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Nametert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H23NO5S/c1-19(2,3)25-18(21)20-17(14-10-12-15(24-4)13-11-14)26(22,23)16-8-6-5-7-9-16/h5-13,17H,1-4H3,(H,20,21)
InChIKeyJBOXLVHIHXWCPQ-UHFFFAOYSA-N
XLogP3.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate (CID 16753136) is tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate is COc1ccc(C(NC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
The InChIKey is JBOXLVHIHXWCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-19(2,3)25-18(21)20-17(14-10-12-15(24-4)13-11-14)26(22,23)16-8-6-5-7-9-16/h5-13,17H,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate has a molecular weight of 377.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 16753136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).