[1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate

C18H23BrN2O5S — CID 67395613

IUPAC[1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(Br)n(S(=O)(=O)c2cccc(OC)c2)c1)C(C)(C)C
InChIInChI=1S/C18H23BrN2O5S/c1-18(2,3)16(26-17(22)20-4)12-9-15(19)21(11-12)27(23,24)14-8-6-7-13(10-14)25-5/h6-11,16H,1-5H3,(H,20,22)
InChIKeyJKZVYOFUDWEGIF-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.94
Rot. Bonds5

About [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate

[1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate (PubChem CID 67395613) has the molecular formula C18H23BrN2O5S and a molecular weight of 459.36 g/mol. Its IUPAC name is [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
PubChem CID67395613
Molecular FormulaC18H23BrN2O5S
Molecular Weight459.36 g/mol
Exact Mass458.05
IUPAC Name[1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(Br)n(S(=O)(=O)c2cccc(OC)c2)c1)C(C)(C)C
InChIInChI=1S/C18H23BrN2O5S/c1-18(2,3)16(26-17(22)20-4)12-9-15(19)21(11-12)27(23,24)14-8-6-7-13(10-14)25-5/h6-11,16H,1-5H3,(H,20,22)
InChIKeyJKZVYOFUDWEGIF-UHFFFAOYSA-N
XLogP3.94
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 67399810
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[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate
CID 140530795
ethane;1-(3-methoxyphenyl)sulfonylindole
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[(1R)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] cyclobutanecarboxylate
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methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
3-methoxybenzenesulfonamide
CID 14763060
N-tert-butyl-3-methoxybenzenesulfonamide
CID 10752756
4-cyclopropylidene-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121187194
3,3,3-trifluoro-2-(3-methoxyphenyl)sulfonylpropanenitrile
CID 79560097
[1-(3,5-dimethoxyphenyl)-2-(3-methoxyphenyl)-2-oxoethyl] N-methylcarbamate
CID 170020181

Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The IUPAC name of [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate (CID 67395613) is [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate.
What is the SMILES notation for [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The canonical SMILES for [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate is CNC(=O)OC(c1cc(Br)n(S(=O)(=O)c2cccc(OC)c2)c1)C(C)(C)C.
What is the InChIKey of [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The InChIKey is JKZVYOFUDWEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O5S/c1-18(2,3)16(26-17(22)20-4)12-9-15(19)21(11-12)27(23,24)14-8-6-7-13(10-14)25-5/h6-11,16H,1-5H3,(H,20,22).
What are the key properties of [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
[1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate has a molecular weight of 459.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate is sourced from PubChem (CID 67395613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).