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

C13H19N3O3S — CID 61292135

IUPAC(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N3O3S/c1-10-3-4-11(14)9-12(10)13(17)15-5-7-16(8-6-15)20(2,18)19/h3-4,9H,5-8,14H2,1-2H3
InChIKeyPCVKRFVPDFWBHE-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.29
Rot. Bonds2

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

(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 61292135) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID61292135
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc(N)cc1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N3O3S/c1-10-3-4-11(14)9-12(10)13(17)15-5-7-16(8-6-15)20(2,18)19/h3-4,9H,5-8,14H2,1-2H3
InChIKeyPCVKRFVPDFWBHE-UHFFFAOYSA-N
XLogP0.29
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.29
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

(2,5-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47122985
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 120641426
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
4-(5-chloro-2-methylbenzoyl)piperazine-1-sulfonamide
CID 115532362
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
(5-amino-2-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63156762
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 61292135) is (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1ccc(N)cc1C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is PCVKRFVPDFWBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-10-3-4-11(14)9-12(10)13(17)15-5-7-16(8-6-15)20(2,18)19/h3-4,9H,5-8,14H2,1-2H3.
What are the key properties of (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 297.38 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 61292135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).