N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine

C13H21BrN2O2S2 — CID 63879127

IUPACN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H21BrN2O2S2/c1-10(2)15-9-11-5-3-4-8-16(11)20(17,18)13-7-6-12(14)19-13/h6-7,10-11,15H,3-5,8-9H2,1-2H3
InChIKeyVHFIYOLLGHCDMW-UHFFFAOYSA-N
MW381.36 g/mol
LogP3.05
Rot. Bonds5

About N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine

N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine (PubChem CID 63879127) has the molecular formula C13H21BrN2O2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
PubChem CID63879127
Molecular FormulaC13H21BrN2O2S2
Molecular Weight381.36 g/mol
Exact Mass380.02
IUPAC NameN-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCN1S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H21BrN2O2S2/c1-10(2)15-9-11-5-3-4-8-16(11)20(17,18)13-7-6-12(14)19-13/h6-7,10-11,15H,3-5,8-9H2,1-2H3
InChIKeyVHFIYOLLGHCDMW-UHFFFAOYSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine (CID 63879127) is N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine is CC(C)NCC1CCCCN1S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine?
The InChIKey is VHFIYOLLGHCDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-10(2)15-9-11-5-3-4-8-16(11)20(17,18)13-7-6-12(14)19-13/h6-7,10-11,15H,3-5,8-9H2,1-2H3.
What are the key properties of N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine?
N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine has a molecular weight of 381.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromothiophen-2-yl)sulfonylpiperidin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 63879127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).