2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

C19H31ClN2O5S — CID 120727051

IUPAC2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc1C(C)C.Cl
InChIInChI=1S/C19H30N2O5S.ClH/c1-13(2)16-9-18(14(3)8-17(16)26-4)27(24,25)21-7-5-6-15(12-21)10-20-11-19(22)23;/h8-9,13,15,20H,5-7,10-12H2,1-4H3,(H,22,23);1H
InChIKeySJLNQJLXAIVVBZ-UHFFFAOYSA-N
MW434.99 g/mol
LogP2.62
Rot. Bonds8

About 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride

2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (PubChem CID 120727051) has the molecular formula C19H31ClN2O5S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
PubChem CID120727051
Molecular FormulaC19H31ClN2O5S
Molecular Weight434.99 g/mol
Exact Mass434.16
IUPAC Name2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc1C(C)C.Cl
InChIInChI=1S/C19H30N2O5S.ClH/c1-13(2)16-9-18(14(3)8-17(16)26-4)27(24,25)21-7-5-6-15(12-21)10-20-11-19(22)23;/h8-9,13,15,20H,5-7,10-12H2,1-4H3,(H,22,23);1H
InChIKeySJLNQJLXAIVVBZ-UHFFFAOYSA-N
XLogP2.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710901
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
N-(cyclopropylmethyl)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-amine
CID 120711446
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103772
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120709112
1-[(3S)-1-(5-bromo-2-methoxy-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124686441

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride (CID 120727051) is 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is COc1cc(C)c(S(=O)(=O)N2CCCC(CNCC(=O)O)C2)cc1C(C)C.Cl.
What is the InChIKey of 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
The InChIKey is SJLNQJLXAIVVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S.ClH/c1-13(2)16-9-18(14(3)8-17(16)26-4)27(24,25)21-7-5-6-15(12-21)10-20-11-19(22)23;/h8-9,13,15,20H,5-7,10-12H2,1-4H3,(H,22,23);1H.
What are the key properties of 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride?
2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride has a molecular weight of 434.99 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 120727051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).