(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C13H18BrN3O3S — CID 107872456

IUPAC(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18BrN3O3S/c1-9-11(7-10(14)8-12(9)15)13(18)16-3-5-17(6-4-16)21(2,19)20/h7-8H,3-6,15H2,1-2H3
InChIKeyNWGIQTSYEWVTQN-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.06
Rot. Bonds2

About (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 107872456) has the molecular formula C13H18BrN3O3S and a molecular weight of 376.28 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID107872456
Molecular FormulaC13H18BrN3O3S
Molecular Weight376.28 g/mol
Exact Mass375.03
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H18BrN3O3S/c1-9-11(7-10(14)8-12(9)15)13(18)16-3-5-17(6-4-16)21(2,19)20/h7-8H,3-6,15H2,1-2H3
InChIKeyNWGIQTSYEWVTQN-UHFFFAOYSA-N
XLogP1.06
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 107871959
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
(5-bromo-2-chlorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 17249306
(3-amino-5-bromo-2-methylphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107873267
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(3-amino-5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 107872264
(3-amino-5-bromo-2-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 107872942
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107872912
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192
(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 107872456) is (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1c(N)cc(Br)cc1C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is NWGIQTSYEWVTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S/c1-9-11(7-10(14)8-12(9)15)13(18)16-3-5-17(6-4-16)21(2,19)20/h7-8H,3-6,15H2,1-2H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 376.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 107872456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).