2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid

C13H12BrFN2O4S — CID 66924655

IUPAC2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12BrFN2O4S/c14-12-7-9(5-6-16-13(18)19)8-17(12)22(20,21)11-3-1-10(15)2-4-11/h1-4,7-8,16H,5-6H2,(H,18,19)
InChIKeyIMBOKUXECLWCAK-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.44
Rot. Bonds5

About 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid

2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid (PubChem CID 66924655) has the molecular formula C13H12BrFN2O4S and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
PubChem CID66924655
Molecular FormulaC13H12BrFN2O4S
Molecular Weight391.22 g/mol
Exact Mass389.97
IUPAC Name2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12BrFN2O4S/c14-12-7-9(5-6-16-13(18)19)8-17(12)22(20,21)11-3-1-10(15)2-4-11/h1-4,7-8,16H,5-6H2,(H,18,19)
InChIKeyIMBOKUXECLWCAK-UHFFFAOYSA-N
XLogP2.44
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
CID 118064766
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N-[(4-fluorophenyl)methyl]-4-(3-methylindol-1-yl)sulfonylbenzamide
CID 58975171
N-[2-(4-fluorophenyl)ethyl]-3-(4-fluorophenyl)sulfonylpropanamide
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(3S)-N-[2-(4-fluorophenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9210573
2-[[2-(4-fluorophenyl)acetyl]amino]ethylcarbamic acid
CID 69253351
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
[1-[5-bromo-1-(3-methylsulfonylphenyl)sulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 66924809
6-fluoro-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 108789667
2-[5-(2-cyano-3-pyridinyl)-1-(furan-3-ylsulfonyl)pyrrol-3-yl]ethylcarbamic acid
CID 69274420
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid (CID 66924655) is 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid is O=C(O)NCCc1cc(Br)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
The InChIKey is IMBOKUXECLWCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O4S/c14-12-7-9(5-6-16-13(18)19)8-17(12)22(20,21)11-3-1-10(15)2-4-11/h1-4,7-8,16H,5-6H2,(H,18,19).
What are the key properties of 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid?
2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid has a molecular weight of 391.22 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(4-fluorophenyl)sulfonylpyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66924655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).