N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide

C13H22BrN3O2S2 — CID 106095283

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H22BrN3O2S2/c1-15-9-11-3-2-8-17(10-11)21(18,19)16-7-6-12-4-5-13(14)20-12/h4-5,11,15-16H,2-3,6-10H2,1H3
InChIKeyKSBNLWVBOVOBFS-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.82
Rot. Bonds7

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide (PubChem CID 106095283) has the molecular formula C13H22BrN3O2S2 and a molecular weight of 396.38 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
PubChem CID106095283
Molecular FormulaC13H22BrN3O2S2
Molecular Weight396.38 g/mol
Exact Mass395.03
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H22BrN3O2S2/c1-15-9-11-3-2-8-17(10-11)21(18,19)16-7-6-12-4-5-13(14)20-12/h4-5,11,15-16H,2-3,6-10H2,1H3
InChIKeyKSBNLWVBOVOBFS-UHFFFAOYSA-N
XLogP1.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylaminomethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-sulfonamide
CID 106017938
N-[(4-chlorophenyl)methyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106023332
3-(methylaminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidine-1-sulfonamide
CID 106064148
N-[(2-chlorophenyl)methyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106058650
1-[(5-bromothiophen-2-yl)methylsulfamoyl]piperidine-3-carboxylic acid
CID 61012712
N-(2-bromophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106061253
N-(2-cyclopentyloxyethyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106064564
N-[2-(2,2-difluoroethoxy)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106091913
3-(methylaminomethyl)-N-[2-(oxan-2-yl)ethyl]piperidine-1-sulfonamide
CID 106094390
1-[(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124517199
3-(methylaminomethyl)-N-(5-methylsulfanylpentyl)piperidine-1-sulfonamide
CID 106093726
1-[1-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960931

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide (CID 106095283) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide is CNCC1CCCN(S(=O)(=O)NCCc2ccc(Br)s2)C1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide?
The InChIKey is KSBNLWVBOVOBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S2/c1-15-9-11-3-2-8-17(10-11)21(18,19)16-7-6-12-4-5-13(14)20-12/h4-5,11,15-16H,2-3,6-10H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide has a molecular weight of 396.38 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(methylaminomethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106095283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).