methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride

C14H21ClN2O4S — CID 119959935

IUPACmethyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(N)C2)ccc1C.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-5-6-12(8-13(10)14(17)20-2)21(18,19)16-7-3-4-11(15)9-16;/h5-6,8,11H,3-4,7,9,15H2,1-2H3;1H
InChIKeyKBBRSEGZNSDRME-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.32
Rot. Bonds3

About methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride

methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride (PubChem CID 119959935) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
PubChem CID119959935
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC(N)C2)ccc1C.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-5-6-12(8-13(10)14(17)20-2)21(18,19)16-7-3-4-11(15)9-16;/h5-6,8,11H,3-4,7,9,15H2,1-2H3;1H
InChIKeyKBBRSEGZNSDRME-UHFFFAOYSA-N
XLogP1.32
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120715034
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
methyl 2-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991348
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride
CID 120779215
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-2-methylbenzoic acid
CID 64571266
N-[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 119962620
1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959600
1-(4-ethylphenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959888

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride?
The IUPAC name of methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride (CID 119959935) is methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2CCCC(N)C2)ccc1C.Cl.
What is the InChIKey of methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride?
The InChIKey is KBBRSEGZNSDRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-10-5-6-12(8-13(10)14(17)20-2)21(18,19)16-7-3-4-11(15)9-16;/h5-6,8,11H,3-4,7,9,15H2,1-2H3;1H.
What are the key properties of methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride?
methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-aminopiperidin-1-yl)sulfonyl-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 119959935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).