(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C13H19N3O4S — CID 81395584

IUPAC(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1cccc(N)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-11-5-3-4-10(14)12(11)13(17)15-6-8-16(9-7-15)21(2,18)19/h3-5H,6-9,14H2,1-2H3
InChIKeyHKNLJEWDKDRLDZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.01
Rot. Bonds3

About (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 81395584) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID81395584
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1cccc(N)c1C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-11-5-3-4-10(14)12(11)13(17)15-6-8-16(9-7-15)21(2,18)19/h3-5H,6-9,14H2,1-2H3
InChIKeyHKNLJEWDKDRLDZ-UHFFFAOYSA-N
XLogP-0.01
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-6-methoxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81420206
(2-amino-6-methoxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 81420652
(2-amino-6-methoxyphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 81394866
(2-amino-6-methoxyphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210563
2-[1-(2-amino-6-methoxybenzoyl)piperidin-4-yl]acetamide
CID 81394842
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
1-[4-(2-amino-6-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 81395178
4-(2-amino-6-methoxybenzoyl)piperazin-2-one
CID 81410266
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxyphenyl)methanone
CID 51252114
(2-amino-6-methoxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81395791

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 81395584) is (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is COc1cccc(N)c1C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HKNLJEWDKDRLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-20-11-5-3-4-10(14)12(11)13(17)15-6-8-16(9-7-15)21(2,18)19/h3-5H,6-9,14H2,1-2H3.
What are the key properties of (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 313.38 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 81395584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).