2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

C15H23ClN2O4S — CID 120727081

IUPAC2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCCC(CNCC(=O)O)C1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-12-5-2-3-7-14(12)22(20,21)17-8-4-6-13(11-17)9-16-10-15(18)19;/h2-3,5,7,13,16H,4,6,8-11H2,1H3,(H,18,19);1H
InChIKeyDOHXNUGIFQVHOW-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.49
Rot. Bonds6

About 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (PubChem CID 120727081) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
PubChem CID120727081
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Name2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCCC(CNCC(=O)O)C1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-12-5-2-3-7-14(12)22(20,21)17-8-4-6-13(11-17)9-16-10-15(18)19;/h2-3,5,7,13,16H,4,6,8-11H2,1H3,(H,18,19);1H
InChIKeyDOHXNUGIFQVHOW-UHFFFAOYSA-N
XLogP1.49
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727051
[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
CID 120999042
N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]ethanamine
CID 63879448
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (CID 120727081) is 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is Cc1ccccc1S(=O)(=O)N1CCCC(CNCC(=O)O)C1.Cl.
What is the InChIKey of 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The InChIKey is DOHXNUGIFQVHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-12-5-2-3-7-14(12)22(20,21)17-8-4-6-13(11-17)9-16-10-15(18)19;/h2-3,5,7,13,16H,4,6,8-11H2,1H3,(H,18,19);1H.
What are the key properties of 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 120727081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).