methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride

C17H27ClN2O4S — CID 119990476

IUPACmethyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2C)CC1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-4-18-12-14-8-10-19(11-9-14)24(21,22)16-7-5-6-15(13(16)2)17(20)23-3;/h5-7,14,18H,4,8-12H2,1-3H3;1H
InChIKeyVPOHRNOLMJMEDC-UHFFFAOYSA-N
MW390.93 g/mol
LogP2.21
Rot. Bonds6

About methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride

methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride (PubChem CID 119990476) 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]sulfonyl-2-methylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
PubChem CID119990476
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC Namemethyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2C)CC1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-4-18-12-14-8-10-19(11-9-14)24(21,22)16-7-5-6-15(13(16)2)17(20)23-3;/h5-7,14,18H,4,8-12H2,1-3H3;1H
InChIKeyVPOHRNOLMJMEDC-UHFFFAOYSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119978272
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
N-[[1-(2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990650
N-[[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 120712001
N-[(1-quinolin-8-ylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990230
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
N-[[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 80546648
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride (CID 119990476) is methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride is CCNCC1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2C)CC1.Cl.
What is the InChIKey of methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
The InChIKey is VPOHRNOLMJMEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.ClH/c1-4-18-12-14-8-10-19(11-9-14)24(21,22)16-7-5-6-15(13(16)2)17(20)23-3;/h5-7,14,18H,4,8-12H2,1-3H3;1H.
What are the key properties of methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride?
methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 2.21, 6 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]sulfonyl-2-methylbenzoate;hydrochloride is sourced from PubChem (CID 119990476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).