(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

C13H17BrN2O3S — CID 124591085

IUPAC(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)c(S(C)(=O)=O)c2)CCN1
InChIInChI=1S/C13H17BrN2O3S/c1-9-8-16(6-5-15-9)13(17)10-3-4-11(14)12(7-10)20(2,18)19/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyLURIMLWXNIDAHZ-SECBINFHSA-N
MW361.26 g/mol
LogP1.29
Rot. Bonds2

About (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 124591085) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID124591085
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Br)c(S(C)(=O)=O)c2)CCN1
InChIInChI=1S/C13H17BrN2O3S/c1-9-8-16(6-5-15-9)13(17)10-3-4-11(14)12(7-10)20(2,18)19/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m1/s1
InChIKeyLURIMLWXNIDAHZ-SECBINFHSA-N
XLogP1.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
CID 65418753
[(3S)-3-methylpiperazin-1-yl]-[3-(4-methylsulfonylphenyl)phenyl]methanone
CID 125169525
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
2-methyl-N-(3-methylphenyl)-5-(3-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 119578072
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (CID 124591085) is (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(Br)c(S(C)(=O)=O)c2)CCN1.
What is the InChIKey of (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is LURIMLWXNIDAHZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-9-8-16(6-5-15-9)13(17)10-3-4-11(14)12(7-10)20(2,18)19/h3-4,7,9,15H,5-6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
(4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 361.26 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylsulfonylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 124591085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).