methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride

C17H27ClN2O4S — CID 119990768

IUPACmethyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)Cc2cccc(C(=O)OC)c2)CC1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-3-18-12-14-7-9-19(10-8-14)24(21,22)13-15-5-4-6-16(11-15)17(20)23-2;/h4-6,11,14,18H,3,7-10,12-13H2,1-2H3;1H
InChIKeyXFFBWINJBWVSFE-UHFFFAOYSA-N
MW390.93 g/mol
LogP2.05
Rot. Bonds7

About methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride

methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride (PubChem CID 119990768) has the molecular formula C17H27ClN2O4S and a molecular weight of 390.93 g/mol. Its IUPAC name is methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
PubChem CID119990768
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC Namemethyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)Cc2cccc(C(=O)OC)c2)CC1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-3-18-12-14-7-9-19(10-8-14)24(21,22)13-15-5-4-6-16(11-15)17(20)23-2;/h4-6,11,14,18H,3,7-10,12-13H2,1-2H3;1H
InChIKeyXFFBWINJBWVSFE-UHFFFAOYSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
CID 120714285
3-[[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoic acid
CID 64570843
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 119990476
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride (CID 119990768) is methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride is CCNCC1CCN(S(=O)(=O)Cc2cccc(C(=O)OC)c2)CC1.Cl.
What is the InChIKey of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The InChIKey is XFFBWINJBWVSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.ClH/c1-3-18-12-14-7-9-19(10-8-14)24(21,22)13-15-5-4-6-16(11-15)17(20)23-2;/h4-6,11,14,18H,3,7-10,12-13H2,1-2H3;1H.
What are the key properties of methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride is sourced from PubChem (CID 119990768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).