3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide

C13H18BrN3O3S — CID 120999487

IUPAC3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide
SMILESNCC1CCN(S(=O)(=O)c2cc(Br)cc(C(N)=O)c2)CC1
InChIInChI=1S/C13H18BrN3O3S/c14-11-5-10(13(16)18)6-12(7-11)21(19,20)17-3-1-9(8-15)2-4-17/h5-7,9H,1-4,8,15H2,(H2,16,18)
InChIKeyBEOPBFBVFKFFEI-UHFFFAOYSA-N
MW376.28 g/mol
LogP0.91
Rot. Bonds4

About 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide

3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide (PubChem CID 120999487) has the molecular formula C13H18BrN3O3S and a molecular weight of 376.28 g/mol. Its IUPAC name is 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide.

Molecular Properties

Compound Name3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide
PubChem CID120999487
Molecular FormulaC13H18BrN3O3S
Molecular Weight376.28 g/mol
Exact Mass375.03
IUPAC Name3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide
SMILESNCC1CCN(S(=O)(=O)c2cc(Br)cc(C(N)=O)c2)CC1
InChIInChI=1S/C13H18BrN3O3S/c14-11-5-10(13(16)18)6-12(7-11)21(19,20)17-3-1-9(8-15)2-4-17/h5-7,9H,1-4,8,15H2,(H2,16,18)
InChIKeyBEOPBFBVFKFFEI-UHFFFAOYSA-N
XLogP0.91
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[3-(hydroxymethyl)azetidin-1-yl]sulfonylbenzamide
CID 100718881
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
[1-(4-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605295
3-[1-(3-carbamoyl-5-chlorophenyl)sulfonylpiperidin-4-yl]propanoic acid
CID 131961723
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbenzamide
CID 119990219
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963784
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118
3-[(3R)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 119962387
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzamide
CID 75431046
(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 4000795

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide?
The IUPAC name of 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide (CID 120999487) is 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide.
What is the SMILES notation for 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide?
The canonical SMILES for 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide is NCC1CCN(S(=O)(=O)c2cc(Br)cc(C(N)=O)c2)CC1.
What is the InChIKey of 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide?
The InChIKey is BEOPBFBVFKFFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S/c14-11-5-10(13(16)18)6-12(7-11)21(19,20)17-3-1-9(8-15)2-4-17/h5-7,9H,1-4,8,15H2,(H2,16,18).
What are the key properties of 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide?
3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide has a molecular weight of 376.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)piperidin-1-yl]sulfonyl-5-bromobenzamide is sourced from PubChem (CID 120999487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).