1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one

C11H13BrClNO3S2 — CID 80577652

IUPAC1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H13BrClNO3S2/c1-7(15)5-8-3-2-4-14(8)19(16,17)10-6-9(13)11(12)18-10/h6,8H,2-5H2,1H3
InChIKeySLVSCOCMFILNSX-UHFFFAOYSA-N
MW386.72 g/mol
LogP3.30
Rot. Bonds4

About 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one

1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one (PubChem CID 80577652) has the molecular formula C11H13BrClNO3S2 and a molecular weight of 386.72 g/mol. Its IUPAC name is 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
PubChem CID80577652
Molecular FormulaC11H13BrClNO3S2
Molecular Weight386.72 g/mol
Exact Mass384.92
IUPAC Name1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C11H13BrClNO3S2/c1-7(15)5-8-3-2-4-14(8)19(16,17)10-6-9(13)11(12)18-10/h6,8H,2-5H2,1H3
InChIKeySLVSCOCMFILNSX-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.72
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one (CID 80577652) is 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one?
The InChIKey is SLVSCOCMFILNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3S2/c1-7(15)5-8-3-2-4-14(8)19(16,17)10-6-9(13)11(12)18-10/h6,8H,2-5H2,1H3.
What are the key properties of 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one?
1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one has a molecular weight of 386.72 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 80577652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).