1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone

C14H19BrN2O3S — CID 119380958

IUPAC1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
SMILESNC1CCCN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O3S/c15-12-5-3-11(4-6-12)9-21(19,20)10-14(18)17-7-1-2-13(16)8-17/h3-6,13H,1-2,7-10,16H2
InChIKeyUDQWWJUHAVKEOQ-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.31
Rot. Bonds4

About 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone

1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone (PubChem CID 119380958) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
PubChem CID119380958
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
SMILESNC1CCCN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrN2O3S/c15-12-5-3-11(4-6-12)9-21(19,20)10-14(18)17-7-1-2-13(16)8-17/h3-6,13H,1-2,7-10,16H2
InChIKeyUDQWWJUHAVKEOQ-UHFFFAOYSA-N
XLogP1.31
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119492699
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
CID 119580006
1-(3-aminopiperidin-1-yl)-2-propylsulfonylethanone
CID 119377755
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
CID 119485646
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide
CID 119380849
2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119651498
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 102983742
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594199
(2R)-1-[(3S)-3-aminopiperidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 124594197

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone (CID 119380958) is 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone is NC1CCCN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone?
The InChIKey is UDQWWJUHAVKEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c15-12-5-3-11(4-6-12)9-21(19,20)10-14(18)17-7-1-2-13(16)8-17/h3-6,13H,1-2,7-10,16H2.
What are the key properties of 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone?
1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone has a molecular weight of 375.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone is sourced from PubChem (CID 119380958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).