tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate

C19H24N2O5S — CID 90359093

IUPACtert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N2O5S/c1-14-8-10-15(11-9-14)27(24,25)21-12-6-7-16(21)17(22)13-20(5)18(23)26-19(2,3)4/h6-12H,13H2,1-5H3
InChIKeyOZXOWWBRBXWMIS-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate

tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate (PubChem CID 90359093) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
PubChem CID90359093
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nametert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cccc2C(=O)CN(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H24N2O5S/c1-14-8-10-15(11-9-14)27(24,25)21-12-6-7-16(21)17(22)13-20(5)18(23)26-19(2,3)4/h6-12H,13H2,1-5H3
InChIKeyOZXOWWBRBXWMIS-UHFFFAOYSA-N
XLogP3.08
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate (CID 90359093) is tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate is Cc1ccc(S(=O)(=O)n2cccc2C(=O)CN(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate?
The InChIKey is OZXOWWBRBXWMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-14-8-10-15(11-9-14)27(24,25)21-12-6-7-16(21)17(22)13-20(5)18(23)26-19(2,3)4/h6-12H,13H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate has a molecular weight of 392.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90359093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).