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

C15H21BrN2O3S — CID 119492699

IUPAC2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCCN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O3S/c1-17-14-3-2-8-18(9-14)15(19)11-22(20,21)10-12-4-6-13(16)7-5-12/h4-7,14,17H,2-3,8-11H2,1H3
InChIKeyVVODHBBFDDIDDO-UHFFFAOYSA-N
MW389.32 g/mol
LogP1.57
Rot. Bonds5

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

2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone (PubChem CID 119492699) has the molecular formula C15H21BrN2O3S and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
PubChem CID119492699
Molecular FormulaC15H21BrN2O3S
Molecular Weight389.32 g/mol
Exact Mass388.05
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
SMILESCNC1CCCN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O3S/c1-17-14-3-2-8-18(9-14)15(19)11-22(20,21)10-12-4-6-13(16)7-5-12/h4-7,14,17H,2-3,8-11H2,1H3
InChIKeyVVODHBBFDDIDDO-UHFFFAOYSA-N
XLogP1.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
CID 119380958
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
2-[(4-bromophenyl)methylsulfonyl]-1-(3-methylpiperazin-1-yl)ethanone
CID 119580006
2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119651498
5-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119488002
N,N-diethyl-2-[3-(methylamino)piperidin-1-yl]-2-oxoethanesulfonamide
CID 119493899
2-(2-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 83749694
1-[3-(methylamino)piperidin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone;hydrochloride
CID 119489160
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 119491030
2-(4-bromophenyl)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 875891
1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 94475711
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119491029

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone (CID 119492699) is 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone is CNC1CCCN(C(=O)CS(=O)(=O)Cc2ccc(Br)cc2)C1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone?
The InChIKey is VVODHBBFDDIDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S/c1-17-14-3-2-8-18(9-14)15(19)11-22(20,21)10-12-4-6-13(16)7-5-12/h4-7,14,17H,2-3,8-11H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone?
2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone has a molecular weight of 389.32 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 119492699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).