4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide

C18H15ClN2O5S — CID 68517785

IUPAC4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide
SMILESCOc1c(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)ccc[n+]1[O-]
InChIInChI=1S/C18H15ClN2O5S/c1-25-18-17(3-2-12-21(18)22)20-27(23,24)16-10-8-15(9-11-16)26-14-6-4-13(19)5-7-14/h2-12,20H,1H3
InChIKeyNSEIEHQDWQPJFL-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.58
Rot. Bonds6

About 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide

4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide (PubChem CID 68517785) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide
PubChem CID68517785
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide
SMILESCOc1c(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)ccc[n+]1[O-]
InChIInChI=1S/C18H15ClN2O5S/c1-25-18-17(3-2-12-21(18)22)20-27(23,24)16-10-8-15(9-11-16)26-14-6-4-13(19)5-7-14/h2-12,20H,1H3
InChIKeyNSEIEHQDWQPJFL-UHFFFAOYSA-N
XLogP3.58
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.58
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-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
N-(2,4-dimethoxyphenyl)-4-phenoxybenzenesulfonamide
CID 46764272
N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 711138
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
methyl 3-[[4-(4-chlorophenoxy)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylate
CID 166330541
N-(3-chloro-2-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 78995720
N-(4-chloro-2-iodophenyl)-4-methoxybenzenesulfonamide
CID 103764001
4-chloro-N-(5-fluoro-2-methoxyphenyl)benzenesulfonamide
CID 110776607

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide (CID 68517785) is 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide is COc1c(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)ccc[n+]1[O-].
What is the InChIKey of 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide?
The InChIKey is NSEIEHQDWQPJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-25-18-17(3-2-12-21(18)22)20-27(23,24)16-10-8-15(9-11-16)26-14-6-4-13(19)5-7-14/h2-12,20H,1H3.
What are the key properties of 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide?
4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide has a molecular weight of 406.85 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(2-methoxy-1-oxidopyridin-1-ium-3-yl)benzenesulfonamide is sourced from PubChem (CID 68517785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).