tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C18H23BrN2O4S — CID 66925017

IUPACtert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2Br)cc1
InChIInChI=1S/C18H23BrN2O4S/c1-13-6-8-15(9-7-13)26(23,24)21-12-14(10-16(21)19)11-20(5)17(22)25-18(2,3)4/h6-10,12H,11H2,1-5H3
InChIKeyQJQLSIAPIZCRTM-UHFFFAOYSA-N
MW443.36 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 66925017) has the molecular formula C18H23BrN2O4S and a molecular weight of 443.36 g/mol. Its IUPAC name is tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID66925017
Molecular FormulaC18H23BrN2O4S
Molecular Weight443.36 g/mol
Exact Mass442.06
IUPAC Nametert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2Br)cc1
InChIInChI=1S/C18H23BrN2O4S/c1-13-6-8-15(9-7-13)26(23,24)21-12-14(10-16(21)19)11-20(5)17(22)25-18(2,3)4/h6-10,12H,11H2,1-5H3
InChIKeyQJQLSIAPIZCRTM-UHFFFAOYSA-N
XLogP4.16
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 66925017) is tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is Cc1ccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2Br)cc1.
What is the InChIKey of tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is QJQLSIAPIZCRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4S/c1-13-6-8-15(9-7-13)26(23,24)21-12-14(10-16(21)19)11-20(5)17(22)25-18(2,3)4/h6-10,12H,11H2,1-5H3.
What are the key properties of tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 443.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 66925017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).