1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine

C13H21BrN2O4S — CID 107396218

IUPAC1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCCC(C)(OC)C2)c(Br)o1
InChIInChI=1S/C13H21BrN2O4S/c1-13(19-3)5-4-6-16(9-13)21(17,18)11-7-10(8-15-2)20-12(11)14/h7,15H,4-6,8-9H2,1-3H3
InChIKeyNHJZDKUJQRJWDH-UHFFFAOYSA-N
MW381.29 g/mol
LogP1.95
Rot. Bonds5

About 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine

1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine (PubChem CID 107396218) has the molecular formula C13H21BrN2O4S and a molecular weight of 381.29 g/mol. Its IUPAC name is 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine
PubChem CID107396218
Molecular FormulaC13H21BrN2O4S
Molecular Weight381.29 g/mol
Exact Mass380.04
IUPAC Name1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CCCC(C)(OC)C2)c(Br)o1
InChIInChI=1S/C13H21BrN2O4S/c1-13(19-3)5-4-6-16(9-13)21(17,18)11-7-10(8-15-2)20-12(11)14/h7,15H,4-6,8-9H2,1-3H3
InChIKeyNHJZDKUJQRJWDH-UHFFFAOYSA-N
XLogP1.95
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 107396221
3-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 107392659
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylphenol
CID 107393856
1-[4-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazol-3-yl]-N-methylmethanamine
CID 107396177
5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 107390938
1-(4-bromo-3-methylphenyl)sulfonyl-3-methoxy-3-methylpiperidine
CID 107394304
3-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390417
1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine
CID 107396132
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 107390980
2-bromo-5-(methylaminomethyl)-N-piperidin-1-ylfuran-3-sulfonamide
CID 106075338
2-methoxy-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylaniline
CID 107390440
5-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 107394155

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine (CID 107396218) is 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CCCC(C)(OC)C2)c(Br)o1.
What is the InChIKey of 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine?
The InChIKey is NHJZDKUJQRJWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O4S/c1-13(19-3)5-4-6-16(9-13)21(17,18)11-7-10(8-15-2)20-12(11)14/h7,15H,4-6,8-9H2,1-3H3.
What are the key properties of 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine?
1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine has a molecular weight of 381.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(3-methoxy-3-methylpiperidin-1-yl)sulfonylfuran-2-yl]-N-methylmethanamine is sourced from PubChem (CID 107396218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).