N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

C24H21F3N4O4S — CID 66729614

IUPACN-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
SMILESCCn1cc(-c2cc[n+]([O-])cc2)c(-c2cccc(N(COC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C24H21F3N4O4S/c1-3-29-14-19(16-9-11-30(32)12-10-16)24(28-29)18-5-4-6-21(23(18)27)31(15-35-2)36(33,34)22-13-17(25)7-8-20(22)26/h4-14H,3,15H2,1-2H3
InChIKeyOWMJESPMVRNRSQ-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.09
Rot. Bonds8

About N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide

N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (PubChem CID 66729614) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
PubChem CID66729614
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC NameN-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide
SMILESCCn1cc(-c2cc[n+]([O-])cc2)c(-c2cccc(N(COC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C24H21F3N4O4S/c1-3-29-14-19(16-9-11-30(32)12-10-16)24(28-29)18-5-4-6-21(23(18)27)31(15-35-2)36(33,34)22-13-17(25)7-8-20(22)26/h4-14H,3,15H2,1-2H3
InChIKeyOWMJESPMVRNRSQ-UHFFFAOYSA-N
XLogP4.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454503
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504
6-(Benzenesulfonyl)-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454540
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454938
(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454942
3-[4-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490574
3-[2-fluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490606
3-[2,6-difluoro-4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490693
3-[4-[3-pyridin-4-yl-5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490753

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide (CID 66729614) is N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is CCn1cc(-c2cc[n+]([O-])cc2)c(-c2cccc(N(COC)S(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
The InChIKey is OWMJESPMVRNRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c1-3-29-14-19(16-9-11-30(32)12-10-16)24(28-29)18-5-4-6-21(23(18)27)31(15-35-2)36(33,34)22-13-17(25)7-8-20(22)26/h4-14H,3,15H2,1-2H3.
What are the key properties of N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide?
N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide has a molecular weight of 518.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-4-(1-oxidopyridin-1-ium-4-yl)pyrazol-3-yl]-2-fluorophenyl]-2,5-difluoro-N-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 66729614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).