2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

C16H24Cl2N2O5S — CID 120726999

IUPAC2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc1Cl.Cl
InChIInChI=1S/C16H23ClN2O5S.ClH/c1-11-6-14(24-2)13(17)7-15(11)25(22,23)19-5-3-4-12(10-19)8-18-9-16(20)21;/h6-7,12,18H,3-5,8-10H2,1-2H3,(H,20,21);1H
InChIKeyOCVWVQZJMLOBQN-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.15
Rot. Bonds7

About 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (PubChem CID 120726999) has the molecular formula C16H24Cl2N2O5S and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
PubChem CID120726999
Molecular FormulaC16H24Cl2N2O5S
Molecular Weight427.35 g/mol
Exact Mass426.08
IUPAC Name2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc1Cl.Cl
InChIInChI=1S/C16H23ClN2O5S.ClH/c1-11-6-14(24-2)13(17)7-15(11)25(22,23)19-5-3-4-12(10-19)8-18-9-16(20)21;/h6-7,12,18H,3-5,8-10H2,1-2H3,(H,20,21);1H
InChIKeyOCVWVQZJMLOBQN-UHFFFAOYSA-N
XLogP2.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride with MolForge

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Related Compounds

2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727051
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124686441
1-[4-(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796584

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (CID 120726999) is 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is COc1cc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc1Cl.Cl.
What is the InChIKey of 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The InChIKey is OCVWVQZJMLOBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S.ClH/c1-11-6-14(24-2)13(17)7-15(11)25(22,23)19-5-3-4-12(10-19)8-18-9-16(20)21;/h6-7,12,18H,3-5,8-10H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride has a molecular weight of 427.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 120726999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).