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

C17H20BrFN2O4S — CID 67399810

IUPAC[1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(Br)n(S(=O)(=O)c2cccc(F)c2)c1)C(C)(C)C
InChIInChI=1S/C17H20BrFN2O4S/c1-17(2,3)15(25-16(22)20-4)11-8-14(18)21(10-11)26(23,24)13-7-5-6-12(19)9-13/h5-10,15H,1-4H3,(H,20,22)
InChIKeyACEUDIIUCRVQBL-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.07
Rot. Bonds4

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

[1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate (PubChem CID 67399810) has the molecular formula C17H20BrFN2O4S and a molecular weight of 447.33 g/mol. Its IUPAC name is [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
PubChem CID67399810
Molecular FormulaC17H20BrFN2O4S
Molecular Weight447.33 g/mol
Exact Mass446.03
IUPAC Name[1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
SMILESCNC(=O)OC(c1cc(Br)n(S(=O)(=O)c2cccc(F)c2)c1)C(C)(C)C
InChIInChI=1S/C17H20BrFN2O4S/c1-17(2,3)15(25-16(22)20-4)11-8-14(18)21(10-11)26(23,24)13-7-5-6-12(19)9-13/h5-10,15H,1-4H3,(H,20,22)
InChIKeyACEUDIIUCRVQBL-UHFFFAOYSA-N
XLogP4.07
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-bromo-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 67395613
[1-[4-(2-cyano-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-2,2-dimethylpropyl] N-methylcarbamate
CID 87551905
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924809
methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate
CID 166463353
1-[5-(2,6-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 135353590
1-[1-(3-fluorophenyl)sulfonyl-[1]benzofuro[3,2-b]pyrrol-3-yl]-N-methylmethanamine
CID 177315081
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
N-[9-(3-fluorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 3218384
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
N-[(1S,5S)-9-(3-fluorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2,2-dimethylpropanamide
CID 50938173
2-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262307
2-bromo-1-(3-methoxyphenyl)sulfonyl-4-methylpyrrole
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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The IUPAC name of [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate (CID 67399810) is [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate.
What is the SMILES notation for [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The canonical SMILES for [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate is CNC(=O)OC(c1cc(Br)n(S(=O)(=O)c2cccc(F)c2)c1)C(C)(C)C.
What is the InChIKey of [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
The InChIKey is ACEUDIIUCRVQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O4S/c1-17(2,3)15(25-16(22)20-4)11-8-14(18)21(10-11)26(23,24)13-7-5-6-12(19)9-13/h5-10,15H,1-4H3,(H,20,22).
What are the key properties of [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate?
[1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate has a molecular weight of 447.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-2,2-dimethylpropyl] N-methylcarbamate is sourced from PubChem (CID 67399810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).