methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate

C13H19N3O4S — CID 115546019

IUPACmethyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCN(S(C)(=O)=O)CC2)c1N
InChIInChI=1S/C13H19N3O4S/c1-20-13(17)10-4-3-5-11(12(10)14)15-6-8-16(9-7-15)21(2,18)19/h3-5H,6-9,14H2,1-2H3
InChIKeyKEIBAJICCBJKSQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.14
Rot. Bonds3

About methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate

methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate (PubChem CID 115546019) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
PubChem CID115546019
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCN(S(C)(=O)=O)CC2)c1N
InChIInChI=1S/C13H19N3O4S/c1-20-13(17)10-4-3-5-11(12(10)14)15-6-8-16(9-7-15)21(2,18)19/h3-5H,6-9,14H2,1-2H3
InChIKeyKEIBAJICCBJKSQ-UHFFFAOYSA-N
XLogP0.14
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115546018
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
2-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115934949
methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078432
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 979888

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate (CID 115546019) is methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate is COC(=O)c1cccc(N2CCN(S(C)(=O)=O)CC2)c1N.
What is the InChIKey of methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate?
The InChIKey is KEIBAJICCBJKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-20-13(17)10-4-3-5-11(12(10)14)15-6-8-16(9-7-15)21(2,18)19/h3-5H,6-9,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate?
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate has a molecular weight of 313.38 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate is sourced from PubChem (CID 115546019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).