1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine

C13H19BrN2O2S — CID 120710109

IUPAC1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
SMILESCNC1CCN(S(=O)(=O)c2cc(C)cc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-10-7-11(14)9-13(8-10)19(17,18)16-5-3-12(15-2)4-6-16/h7-9,12,15H,3-6H2,1-2H3
InChIKeyNYOAFLQQHYKMNC-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.13
Rot. Bonds3

About 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine

1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine (PubChem CID 120710109) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
PubChem CID120710109
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
SMILESCNC1CCN(S(=O)(=O)c2cc(C)cc(Br)c2)CC1
InChIInChI=1S/C13H19BrN2O2S/c1-10-7-11(14)9-13(8-10)19(17,18)16-5-3-12(15-2)4-6-16/h7-9,12,15H,3-6H2,1-2H3
InChIKeyNYOAFLQQHYKMNC-UHFFFAOYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711797
3-bromo-N-cyclopropyl-5-methylbenzenesulfonamide
CID 82184304
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
1-(4-chlorophenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979815
1-(3,4-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980298
N-methyl-1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119980208
N-[2-bromo-4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
CID 120710147
N-methyl-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidin-4-amine
CID 119979765
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
1-(2,5-dimethylthiophen-3-yl)sulfonyl-N-methylpiperidin-4-amine
CID 119979998

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine (CID 120710109) is 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine is CNC1CCN(S(=O)(=O)c2cc(C)cc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine?
The InChIKey is NYOAFLQQHYKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-7-11(14)9-13(8-10)19(17,18)16-5-3-12(15-2)4-6-16/h7-9,12,15H,3-6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine?
1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine has a molecular weight of 347.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine is sourced from PubChem (CID 120710109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).