methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate

C13H17ClN2O4S — CID 119959200

IUPACmethyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-2-3-12(11(14)8-9)21(18,19)16-6-4-10(15)5-7-16/h2-3,8,10H,4-7,15H2,1H3
InChIKeyDKASSJPGPYIOMX-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.24
Rot. Bonds3

About methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate

methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate (PubChem CID 119959200) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
PubChem CID119959200
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)9-2-3-12(11(14)8-9)21(18,19)16-6-4-10(15)5-7-16/h2-3,8,10H,4-7,15H2,1H3
InChIKeyDKASSJPGPYIOMX-UHFFFAOYSA-N
XLogP1.24
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-bromobenzoate;hydrochloride
CID 119959036
methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
CID 119992696
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
CID 119961224
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959179
methyl 4-chloro-3-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]sulfonylbenzoate
CID 47080515
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
methyl 3-chloro-4-(2,3-dimethylpiperazin-1-yl)sulfonylbenzoate
CID 120726046
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate?
The IUPAC name of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate (CID 119959200) is methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate.
What is the SMILES notation for methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate?
The canonical SMILES for methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(N)CC2)c(Cl)c1.
What is the InChIKey of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate?
The InChIKey is DKASSJPGPYIOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-13(17)9-2-3-12(11(14)8-9)21(18,19)16-6-4-10(15)5-7-16/h2-3,8,10H,4-7,15H2,1H3.
What are the key properties of methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate?
methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate has a molecular weight of 332.81 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate is sourced from PubChem (CID 119959200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).