methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate

C13H17ClN2O4S — CID 110705948

IUPACmethyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NS(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)10-5-6-11(14)12(9-10)15-21(18,19)16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyVIMDTIYYDCDVNZ-UHFFFAOYSA-N
MW332.81 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate

methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate (PubChem CID 110705948) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
PubChem CID110705948
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NS(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)10-5-6-11(14)12(9-10)15-21(18,19)16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyVIMDTIYYDCDVNZ-UHFFFAOYSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
CID 46808049
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
N-(2-chloro-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132456
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 100506055
methyl 3-(pyrrolidin-1-ylsulfonylamino)thiophene-2-carboxylate
CID 43624381
N-(4-chloro-2,5-dimethoxyphenyl)pyrrolidine-1-sulfonamide
CID 110705880

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate (CID 110705948) is methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate is COC(=O)c1ccc(Cl)c(NS(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate?
The InChIKey is VIMDTIYYDCDVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-13(17)10-5-6-11(14)12(9-10)15-21(18,19)16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate?
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate has a molecular weight of 332.81 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate is sourced from PubChem (CID 110705948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).