methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride

C18H27ClN2O4S — CID 120714285

IUPACmethyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(C3CCCN3)CC2)c1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-24-18(21)16-5-2-4-14(12-16)13-25(22,23)20-10-7-15(8-11-20)17-6-3-9-19-17;/h2,4-5,12,15,17,19H,3,6-11,13H2,1H3;1H
InChIKeyBXCYVXJSQDUZQZ-UHFFFAOYSA-N
MW402.94 g/mol
LogP2.19
Rot. Bonds5

About methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride

methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride (PubChem CID 120714285) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
PubChem CID120714285
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Namemethyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(C3CCCN3)CC2)c1.Cl
InChIInChI=1S/C18H26N2O4S.ClH/c1-24-18(21)16-5-2-4-14(12-16)13-25(22,23)20-10-7-15(8-11-20)17-6-3-9-19-17;/h2,4-5,12,15,17,19H,3,6-11,13H2,1H3;1H
InChIKeyBXCYVXJSQDUZQZ-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
methyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylacetate
CID 63259471
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride (CID 120714285) is methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride is COC(=O)c1cccc(CS(=O)(=O)N2CCC(C3CCCN3)CC2)c1.Cl.
What is the InChIKey of methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride?
The InChIKey is BXCYVXJSQDUZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S.ClH/c1-24-18(21)16-5-2-4-14(12-16)13-25(22,23)20-10-7-15(8-11-20)17-6-3-9-19-17;/h2,4-5,12,15,17,19H,3,6-11,13H2,1H3;1H.
What are the key properties of methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride?
methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride has a molecular weight of 402.94 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride is sourced from PubChem (CID 120714285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).