methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate

C14H20N2O4S — CID 43624206

IUPACmethyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)N2CCCCC2C)c1
InChIInChI=1S/C14H20N2O4S/c1-11-6-3-4-9-16(11)21(18,19)15-13-8-5-7-12(10-13)14(17)20-2/h5,7-8,10-11,15H,3-4,6,9H2,1-2H3
InChIKeyACJHBNRDSKJBPQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.00
Rot. Bonds4

About methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate

methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate (PubChem CID 43624206) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate
PubChem CID43624206
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)N2CCCCC2C)c1
InChIInChI=1S/C14H20N2O4S/c1-11-6-3-4-9-16(11)21(18,19)15-13-8-5-7-12(10-13)14(17)20-2/h5,7-8,10-11,15H,3-4,6,9H2,1-2H3
InChIKeyACJHBNRDSKJBPQ-UHFFFAOYSA-N
XLogP2.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[3-(methylaminomethyl)phenyl]piperidine-1-sulfonamide
CID 43606211
2-chloro-5-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 60862727
4-[(2-methylpiperidin-1-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 63651770
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
methyl 3-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946892
6-[(2-methylpiperidin-1-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 63641694
methyl 3-[(4-cyclopentyloxyphenyl)sulfonylamino]benzoate
CID 110424099
2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43210819
3-methyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43107263
ethane;formic acid;2-methyl-N-(3,4,5-trimethoxyphenyl)piperidine-1-sulfonamide
CID 142067161
methyl 3-[[(2R)-1-carbamoylpiperidine-2-carbonyl]amino]benzoate
CID 95974055
N-(3-acetylphenyl)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9095769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate (CID 43624206) is methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)N2CCCCC2C)c1.
What is the InChIKey of methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate?
The InChIKey is ACJHBNRDSKJBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11-6-3-4-9-16(11)21(18,19)15-13-8-5-7-12(10-13)14(17)20-2/h5,7-8,10-11,15H,3-4,6,9H2,1-2H3.
What are the key properties of methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate?
methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate has a molecular weight of 312.39 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpiperidin-1-yl)sulfonylamino]benzoate is sourced from PubChem (CID 43624206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).