N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide

C21H20ClN2O6S2+ — CID 163623874

IUPACN-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
SMILESCO[n+]1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C21H19ClN2O6S2/c1-14-18(5-4-12-24(14)30-2)21(25)19-13-15(22)6-11-20(19)23-32(28,29)17-9-7-16(8-10-17)31(3,26)27/h4-13H,1-3H3/p+1
InChIKeyHQKZGRJPOGAXHU-UHFFFAOYSA-O
MW495.99 g/mol
LogP2.43
Rot. Bonds7

About N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide

N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 163623874) has the molecular formula C21H20ClN2O6S2+ and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID163623874
Molecular FormulaC21H20ClN2O6S2+
Molecular Weight495.99 g/mol
Exact Mass495.04
IUPAC NameN-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide
SMILESCO[n+]1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C21H19ClN2O6S2/c1-14-18(5-4-12-24(14)30-2)21(25)19-13-15(22)6-11-20(19)23-32(28,29)17-9-7-16(8-10-17)31(3,26)27/h4-13H,1-3H3/p+1
InChIKeyHQKZGRJPOGAXHU-UHFFFAOYSA-O
XLogP2.43
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[4-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 22327300
N-(2,4-dichlorophenyl)-4-methylsulfonylbenzenesulfonamide
CID 46534846
N-[4-chloro-2-(3-chlorobenzoyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 10073118
N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]-4-ethylbenzenesulfonamide
CID 58979554
ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827676
N-(2-benzoyl-4-chlorophenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 100695353
N-[4-chloro-2-(N-methoxy-C-phenylcarbonimidoyl)phenyl]-4-methylbenzenesulfonamide
CID 72554014
4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
4-tert-butyl-N-[4-chloro-2-(2-chloro-1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827693
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide (CID 163623874) is N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide is CO[n+]1cccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is HQKZGRJPOGAXHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19ClN2O6S2/c1-14-18(5-4-12-24(14)30-2)21(25)19-13-15(22)6-11-20(19)23-32(28,29)17-9-7-16(8-10-17)31(3,26)27/h4-13H,1-3H3/p+1.
What are the key properties of N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide?
N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 495.99 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1-methoxy-2-methylpyridin-1-ium-3-carbonyl)phenyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 163623874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).