N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide

C18H21N3O5S — CID 8890703

IUPACN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21N3O5S/c1-26-16-6-5-15(19-18(22)14-7-11-20(23)12-8-14)13-17(16)27(24,25)21-9-3-2-4-10-21/h5-8,11-13H,2-4,9-10H2,1H3,(H,19,22)
InChIKeyDOGURVOLRWYQDA-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.76
Rot. Bonds5

About N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide (PubChem CID 8890703) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide
PubChem CID8890703
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H21N3O5S/c1-26-16-6-5-15(19-18(22)14-7-11-20(23)12-8-14)13-17(16)27(24,25)21-9-3-2-4-10-21/h5-8,11-13H,2-4,9-10H2,1H3,(H,19,22)
InChIKeyDOGURVOLRWYQDA-UHFFFAOYSA-N
XLogP1.76
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7742149
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
3,5-difluoro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 4874945
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 100679263
3-amino-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 119677462
N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 25439136
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26851836
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
2,6-difluoro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7742152
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The IUPAC name of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide (CID 8890703) is N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The canonical SMILES for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide is COc1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
The InChIKey is DOGURVOLRWYQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-26-16-6-5-15(19-18(22)14-7-11-20(23)12-8-14)13-17(16)27(24,25)21-9-3-2-4-10-21/h5-8,11-13H,2-4,9-10H2,1H3,(H,19,22).
What are the key properties of N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide?
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-oxidopyridin-1-ium-4-carboxamide is sourced from PubChem (CID 8890703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).