1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

C13H20BrClN2O3S — CID 119980054

IUPAC1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(OC)ccc2Br)CC1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-10-5-7-16(8-6-10)20(17,18)13-9-11(19-2)3-4-12(13)14;/h3-4,9-10,15H,5-8H2,1-2H3;1H
InChIKeyVQWMXJCQJMDUJI-UHFFFAOYSA-N
MW399.74 g/mol
LogP2.25
Rot. Bonds4

About 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride

1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (PubChem CID 119980054) has the molecular formula C13H20BrClN2O3S and a molecular weight of 399.74 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
PubChem CID119980054
Molecular FormulaC13H20BrClN2O3S
Molecular Weight399.74 g/mol
Exact Mass398.01
IUPAC Name1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(OC)ccc2Br)CC1.Cl
InChIInChI=1S/C13H19BrN2O3S.ClH/c1-15-10-5-7-16(8-6-10)20(17,18)13-9-11(19-2)3-4-12(13)14;/h3-4,9-10,15H,5-8H2,1-2H3;1H
InChIKeyVQWMXJCQJMDUJI-UHFFFAOYSA-N
XLogP2.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.74
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963828
1-[1-(2-bromo-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974856
1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
1-(2-bromo-4-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120715241
1-(2,5-dimethoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62534672
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 65206653
3-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120875095
[(2S)-1-(2-bromo-5-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688419
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
N-cyclopropyl-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1093344
1-(2,4-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979918
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979838

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride (CID 119980054) is 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is CNC1CCN(S(=O)(=O)c2cc(OC)ccc2Br)CC1.Cl.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
The InChIKey is VQWMXJCQJMDUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S.ClH/c1-15-10-5-7-16(8-6-10)20(17,18)13-9-11(19-2)3-4-12(13)14;/h3-4,9-10,15H,5-8H2,1-2H3;1H.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride?
1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride has a molecular weight of 399.74 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119980054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).