methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C17H25ClN3O5S+ — CID 8742573

IUPACmethyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-20(2)27(24,25)13-4-5-14(18)15(10-13)19-16(22)11-21-8-6-12(7-9-21)17(23)26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)/p+1
InChIKeyPESMSXVBWDRBAF-UHFFFAOYSA-O
MW418.92 g/mol
LogP-0.00
Rot. Bonds6

About methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8742573) has the molecular formula C17H25ClN3O5S+ and a molecular weight of 418.92 g/mol. Its IUPAC name is methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8742573
Molecular FormulaC17H25ClN3O5S+
Molecular Weight418.92 g/mol
Exact Mass418.12
IUPAC Namemethyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O5S/c1-20(2)27(24,25)13-4-5-14(18)15(10-13)19-16(22)11-21-8-6-12(7-9-21)17(23)26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)/p+1
InChIKeyPESMSXVBWDRBAF-UHFFFAOYSA-O
XLogP-0.00
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7434668
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742574
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 3513683
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 11931581
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-pyrrolidin-1-ylacetamide
CID 4072184
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(cyclooctylamino)acetamide
CID 9265560
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 3985158
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8555347
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]-propan-2-ylazanium
CID 8867441
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-oxo-3-phenylpropanamide
CID 21339599
tert-butyl-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]azanium
CID 8904455

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8742573) is methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1.
What is the InChIKey of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is PESMSXVBWDRBAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24ClN3O5S/c1-20(2)27(24,25)13-4-5-14(18)15(10-13)19-16(22)11-21-8-6-12(7-9-21)17(23)26-3/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,22)/p+1.
What are the key properties of methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 418.92 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8742573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).