N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide

C14H22BrN3O2S — CID 106088172

IUPACN-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)Nc2cccc(Br)c2C)C1
InChIInChI=1S/C14H22BrN3O2S/c1-11-13(15)6-3-7-14(11)17-21(19,20)18-8-4-5-12(10-18)9-16-2/h3,6-7,12,16-17H,4-5,8-10H2,1-2H3
InChIKeyZMBFYTQNKWMRIE-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.35
Rot. Bonds5

About N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide

N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide (PubChem CID 106088172) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
PubChem CID106088172
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC NameN-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
SMILESCNCC1CCCN(S(=O)(=O)Nc2cccc(Br)c2C)C1
InChIInChI=1S/C14H22BrN3O2S/c1-11-13(15)6-3-7-14(11)17-21(19,20)18-8-4-5-12(10-18)9-16-2/h3,6-7,12,16-17H,4-5,8-10H2,1-2H3
InChIKeyZMBFYTQNKWMRIE-UHFFFAOYSA-N
XLogP2.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106061253
N-(2-bromo-4-chlorophenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106073482
N-(2-chloro-5-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide
CID 106087624
1-[1-(2-bromophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61203801
1-[1-(2-bromo-6-chlorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 120999029
1-[1-(benzenesulfonyl)piperidin-3-yl]-N-methylmethanamine
CID 61205850
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107629665
3-(methylaminomethyl)-N-[(6-methyl-2-pyridinyl)methyl]piperidine-1-sulfonamide
CID 106055017
3-(methylaminomethyl)-N-[(3-methyl-2-pyridinyl)methyl]piperidine-1-sulfonamide
CID 106065622
1-[1-(4-bromo-2,5-dimethylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119960918
1-[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961329

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
The IUPAC name of N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide (CID 106088172) is N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide is CNCC1CCCN(S(=O)(=O)Nc2cccc(Br)c2C)C1.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
The InChIKey is ZMBFYTQNKWMRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-11-13(15)6-3-7-14(11)17-21(19,20)18-8-4-5-12(10-18)9-16-2/h3,6-7,12,16-17H,4-5,8-10H2,1-2H3.
What are the key properties of N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide?
N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide has a molecular weight of 376.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-3-(methylaminomethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 106088172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).