2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride

C12H15BrClNO4S — CID 65397609

IUPAC2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride
SMILESCC1(C)CCN(C(=O)c2cc(S(=O)(=O)Cl)c(Br)o2)CC1
InChIInChI=1S/C12H15BrClNO4S/c1-12(2)3-5-15(6-4-12)11(16)8-7-9(10(13)19-8)20(14,17)18/h7H,3-6H2,1-2H3
InChIKeyRCWXHNCRFRAKIA-UHFFFAOYSA-N
MW384.68 g/mol
LogP3.23
Rot. Bonds2

About 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride

2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride (PubChem CID 65397609) has the molecular formula C12H15BrClNO4S and a molecular weight of 384.68 g/mol. Its IUPAC name is 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride
PubChem CID65397609
Molecular FormulaC12H15BrClNO4S
Molecular Weight384.68 g/mol
Exact Mass382.96
IUPAC Name2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride
SMILESCC1(C)CCN(C(=O)c2cc(S(=O)(=O)Cl)c(Br)o2)CC1
InChIInChI=1S/C12H15BrClNO4S/c1-12(2)3-5-15(6-4-12)11(16)8-7-9(10(13)19-8)20(14,17)18/h7H,3-6H2,1-2H3
InChIKeyRCWXHNCRFRAKIA-UHFFFAOYSA-N
XLogP3.23
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.68
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride?
The IUPAC name of 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride (CID 65397609) is 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride.
What is the SMILES notation for 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride?
The canonical SMILES for 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride is CC1(C)CCN(C(=O)c2cc(S(=O)(=O)Cl)c(Br)o2)CC1.
What is the InChIKey of 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride?
The InChIKey is RCWXHNCRFRAKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO4S/c1-12(2)3-5-15(6-4-12)11(16)8-7-9(10(13)19-8)20(14,17)18/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride?
2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride has a molecular weight of 384.68 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4,4-dimethylpiperidine-1-carbonyl)furan-3-sulfonyl chloride is sourced from PubChem (CID 65397609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).