1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine

C13H21BrN2O2S2 — CID 114499008

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine
SMILESCCCNC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1C
InChIInChI=1S/C13H21BrN2O2S2/c1-3-7-15-11-6-8-16(9-10(11)2)20(17,18)13-5-4-12(14)19-13/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyNKKLUMNRNIFPHB-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.91
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine

1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine (PubChem CID 114499008) has the molecular formula C13H21BrN2O2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine
PubChem CID114499008
Molecular FormulaC13H21BrN2O2S2
Molecular Weight381.36 g/mol
Exact Mass380.02
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine
SMILESCCCNC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1C
InChIInChI=1S/C13H21BrN2O2S2/c1-3-7-15-11-6-8-16(9-10(11)2)20(17,18)13-5-4-12(14)19-13/h4-5,10-11,15H,3,6-9H2,1-2H3
InChIKeyNKKLUMNRNIFPHB-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-3,4-dimethylpiperidine
CID 115872296
1-(5-bromothiophen-2-yl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 51143852
N-[1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]ethyl]propan-1-amine
CID 63854706
1-[1-(5-bromothiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylethanamine
CID 63855243
1-(5-bromothiophen-2-yl)sulfonyl-N-[2-oxo-2-(propylamino)ethyl]piperidine-3-carboxamide
CID 24642184
4-(bromomethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine
CID 80669253
(3R)-1-(5-bromothiophen-2-yl)sulfonyl-3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine
CID 95354106
1-(5-bromothiophen-2-yl)sulfonyl-4-ethylsulfonylpiperazine
CID 6470800
3-methyl-1-piperidin-1-ylsulfonyl-N-propylpiperidin-4-amine
CID 114499016
1-(5-bromothiophen-2-yl)sulfonyl-3-ethoxypiperidine
CID 54990170
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81200124

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine (CID 114499008) is 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine is CCCNC1CCN(S(=O)(=O)c2ccc(Br)s2)CC1C.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine?
The InChIKey is NKKLUMNRNIFPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S2/c1-3-7-15-11-6-8-16(9-10(11)2)20(17,18)13-5-4-12(14)19-13/h4-5,10-11,15H,3,6-9H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine?
1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine has a molecular weight of 381.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-3-methyl-N-propylpiperidin-4-amine is sourced from PubChem (CID 114499008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).