methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride

C16H23ClN2O6S — CID 119814788

IUPACmethyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)C2(OC)CCNCC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-23-14(19)11-8-12(10-13(9-11)25(3,21)22)18-15(20)16(24-2)4-6-17-7-5-16;/h8-10,17H,4-7H2,1-3H3,(H,18,20);1H
InChIKeyFFXSQXPRJRILBS-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.01
Rot. Bonds5

About methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride

methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride (PubChem CID 119814788) has the molecular formula C16H23ClN2O6S and a molecular weight of 406.89 g/mol. Its IUPAC name is methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
PubChem CID119814788
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Namemethyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(NC(=O)C2(OC)CCNCC2)cc(S(C)(=O)=O)c1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-23-14(19)11-8-12(10-13(9-11)25(3,21)22)18-15(20)16(24-2)4-6-17-7-5-16;/h8-10,17H,4-7H2,1-3H3,(H,18,20);1H
InChIKeyFFXSQXPRJRILBS-UHFFFAOYSA-N
XLogP1.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(1-aminocyclohexanecarbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride
CID 119341449
dimethyl 5-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 120616457
4-methoxy-N-(4-methylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119670964
N-(3,4-dimethylphenyl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119670646
4-methoxy-N-(4-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 119671002
N-(3-ethylphenyl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119675705
methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
CID 119814777
methyl 3-[(2-amino-2-methylpentanoyl)amino]-5-methylsulfonylbenzoate
CID 119814799
N-(4-chlorophenyl)-4-methoxypiperidine-4-carboxamide
CID 119671235
4-methoxy-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119672814
4-methoxy-N-[4-(phenylcarbamoylamino)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119700736
ethyl 4-[(4-methoxypiperidine-4-carbonyl)amino]benzoate
CID 119672458

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride (CID 119814788) is methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride is COC(=O)c1cc(NC(=O)C2(OC)CCNCC2)cc(S(C)(=O)=O)c1.Cl.
What is the InChIKey of methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
The InChIKey is FFXSQXPRJRILBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S.ClH/c1-23-14(19)11-8-12(10-13(9-11)25(3,21)22)18-15(20)16(24-2)4-6-17-7-5-16;/h8-10,17H,4-7H2,1-3H3,(H,18,20);1H.
What are the key properties of methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride?
methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxypiperidine-4-carbonyl)amino]-5-methylsulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119814788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).