2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride

C16H24Cl2N2O5S — CID 129004445

IUPAC2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride
SMILESCCN(CC(=O)O)C1CCN(S(=O)(=O)c2cc(OC)ccc2Cl)CC1.Cl
InChIInChI=1S/C16H23ClN2O5S.ClH/c1-3-18(11-16(20)21)12-6-8-19(9-7-12)25(22,23)15-10-13(24-2)4-5-14(15)17;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21);1H
InChIKeyJRWVMQDMSFAFDI-UHFFFAOYSA-N
MW427.35 g/mol
LogP2.33
Rot. Bonds7

About 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride

2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride (PubChem CID 129004445) has the molecular formula C16H24Cl2N2O5S and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride
PubChem CID129004445
Molecular FormulaC16H24Cl2N2O5S
Molecular Weight427.35 g/mol
Exact Mass426.08
IUPAC Name2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride
SMILESCCN(CC(=O)O)C1CCN(S(=O)(=O)c2cc(OC)ccc2Cl)CC1.Cl
InChIInChI=1S/C16H23ClN2O5S.ClH/c1-3-18(11-16(20)21)12-6-8-19(9-7-12)25(22,23)15-10-13(24-2)4-5-14(15)17;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21);1H
InChIKeyJRWVMQDMSFAFDI-UHFFFAOYSA-N
XLogP2.33
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid;hydrochloride
CID 129008374
1-[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 119974773
2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
CID 128997282
[1-(2-chloro-5-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119971958
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043148
1-(2-chloro-5-methoxyphenyl)sulfonylpiperazine;hydrochloride
CID 119961618
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511171
2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid
CID 129008381
2-[[1-[2-(2,5-dichlorophenoxy)acetyl]piperidin-4-yl]-ethylamino]acetic acid
CID 167766373
1-(2,5-dichlorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 27228877
1-(2-chloro-5-methoxyphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178550
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride (CID 129004445) is 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride is CCN(CC(=O)O)C1CCN(S(=O)(=O)c2cc(OC)ccc2Cl)CC1.Cl.
What is the InChIKey of 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride?
The InChIKey is JRWVMQDMSFAFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O5S.ClH/c1-3-18(11-16(20)21)12-6-8-19(9-7-12)25(22,23)15-10-13(24-2)4-5-14(15)17;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride?
2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride has a molecular weight of 427.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride is sourced from PubChem (CID 129004445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).