tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate

C19H24N2O5S — CID 90358865

IUPACtert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)CN(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C19H24N2O5S/c1-14-6-8-16(9-7-14)27(24,25)21-11-10-15(12-21)17(22)13-20(5)18(23)26-19(2,3)4/h6-12H,13H2,1-5H3
InChIKeyNBUWNWRLCLNNAH-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate

tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate (PubChem CID 90358865) 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-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
PubChem CID90358865
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nametert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc(C(=O)CN(C)C(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C19H24N2O5S/c1-14-6-8-16(9-7-14)27(24,25)21-11-10-15(12-21)17(22)13-20(5)18(23)26-19(2,3)4/h6-12H,13H2,1-5H3
InChIKeyNBUWNWRLCLNNAH-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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Related Compounds

tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
CID 90359093
tert-butyl N-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66925017
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
2-methyl-2-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119199273
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217503
tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate
CID 54249713
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
CID 143791774
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-thiophen-3-ylmethanone
CID 74888827
N-[(2R)-1-methoxypropan-2-yl]-1-(4-methylphenyl)sulfonylpyrrole-3-carboxamide
CID 95305472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate (CID 90358865) is tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc(C(=O)CN(C)C(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate?
The InChIKey is NBUWNWRLCLNNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-14-6-8-16(9-7-14)27(24,25)21-11-10-15(12-21)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-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-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-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 90358865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).