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

C13H11BrFNO4S2 — CID 68923949

IUPAC2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1
InChIInChI=1S/C13H11BrFNO4S2/c14-11-7-9(4-5-16-13(17)18)21-12(11)22(19,20)10-3-1-2-8(15)6-10/h1-3,6-7,16H,4-5H2,(H,17,18)
InChIKeyMHUJEHUJCRBCBF-UHFFFAOYSA-N
MW408.27 g/mol
LogP3.29
Rot. Bonds5

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

2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid (PubChem CID 68923949) has the molecular formula C13H11BrFNO4S2 and a molecular weight of 408.27 g/mol. Its IUPAC name is 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid
PubChem CID68923949
Molecular FormulaC13H11BrFNO4S2
Molecular Weight408.27 g/mol
Exact Mass406.93
IUPAC Name2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1
InChIInChI=1S/C13H11BrFNO4S2/c14-11-7-9(4-5-16-13(17)18)21-12(11)22(19,20)10-3-1-2-8(15)6-10/h1-3,6-7,16H,4-5H2,(H,17,18)
InChIKeyMHUJEHUJCRBCBF-UHFFFAOYSA-N
XLogP3.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid (CID 68923949) is 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid is O=C(O)NCCc1cc(Br)c(S(=O)(=O)c2cccc(F)c2)s1.
What is the InChIKey of 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid?
The InChIKey is MHUJEHUJCRBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO4S2/c14-11-7-9(4-5-16-13(17)18)21-12(11)22(19,20)10-3-1-2-8(15)6-10/h1-3,6-7,16H,4-5H2,(H,17,18).
What are the key properties of 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid?
2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid has a molecular weight of 408.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(3-fluorophenyl)sulfonylthiophen-2-yl]ethylcarbamic acid is sourced from PubChem (CID 68923949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).