1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine

C12H17BrN2O4S2 — CID 120998706

IUPAC1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Br)c1
InChIInChI=1S/C12H17BrN2O4S2/c1-20(16,17)10-2-3-12(11(13)8-10)21(18,19)15-6-4-9(14)5-7-15/h2-3,8-9H,4-7,14H2,1H3
InChIKeyZBWZJMYRRXNSNX-UHFFFAOYSA-N
MW397.32 g/mol
LogP0.96
Rot. Bonds3

About 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine

1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine (PubChem CID 120998706) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
PubChem CID120998706
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Name1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Br)c1
InChIInChI=1S/C12H17BrN2O4S2/c1-20(16,17)10-2-3-12(11(13)8-10)21(18,19)15-6-4-9(14)5-7-15/h2-3,8-9H,4-7,14H2,1H3
InChIKeyZBWZJMYRRXNSNX-UHFFFAOYSA-N
XLogP0.96
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-bromo-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 129380794
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
1-(4-bromo-2-methylphenyl)sulfonylpiperidin-4-amine
CID 120705873
1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-3-amine
CID 119971740
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959359
1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 55030126
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperidin-4-amine
CID 119959015
1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-4-methylpiperidine
CID 35295703
1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-amine
CID 120705916
(3S)-1-(2-bromo-4-fluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993532
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
1-(5-bromo-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 119959333

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine?
The IUPAC name of 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine (CID 120998706) is 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine.
What is the SMILES notation for 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine?
The canonical SMILES for 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine?
The InChIKey is ZBWZJMYRRXNSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-20(16,17)10-2-3-12(11(13)8-10)21(18,19)15-6-4-9(14)5-7-15/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine?
1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine has a molecular weight of 397.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylsulfonylphenyl)sulfonylpiperidin-4-amine is sourced from PubChem (CID 120998706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).