ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide

C29H45N2O4S+ — CID 123915325

IUPACethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide
SMILESCC.CC.CC.CC.CO[n+]1cccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H20N2O4S.4C2H6/c1-15-12-19(21(24)17-8-7-11-23(14-17)27-3)20(13-16(15)2)22-28(25,26)18-9-5-4-6-10-18;4*1-2/h4-14H,1-3H3;4*1-2H3/p+1
InChIKeyHZXFWMGTXFVFMV-UHFFFAOYSA-O
MW517.76 g/mol
LogP6.79
Rot. Bonds6

About ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide

ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide (PubChem CID 123915325) has the molecular formula C29H45N2O4S+ and a molecular weight of 517.76 g/mol. Its IUPAC name is ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide
PubChem CID123915325
Molecular FormulaC29H45N2O4S+
Molecular Weight517.76 g/mol
Exact Mass517.31
IUPAC Nameethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide
SMILESCC.CC.CC.CC.CO[n+]1cccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H20N2O4S.4C2H6/c1-15-12-19(21(24)17-8-7-11-23(14-17)27-3)20(13-16(15)2)22-28(25,26)18-9-5-4-6-10-18;4*1-2/h4-14H,1-3H3;4*1-2H3/p+1
InChIKeyHZXFWMGTXFVFMV-UHFFFAOYSA-O
XLogP6.79
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1-methoxypyridin-1-ium-3-yl)-phenylmethanone
CID 58571661
N-(2-benzoyl-5-bromophenyl)-4-methoxybenzenesulfonamide
CID 11212994
N-[4,5-dimethyl-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide;ethane;N-[2-(1-methoxy-3-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide;N-[2-(1-methoxy-6-methylpyridin-1-ium-2-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
CID 161365647
N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827676
N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
N-[4,5-dimethyl-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827669
N-(2-benzoyl-4-methylphenyl)-3-chlorobenzenesulfonamide
CID 91653506
N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827675
N-(2-benzoyl-4-chlorophenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 100695353
N-(4-amino-2,5-dimethylphenyl)benzenesulfonamide
CID 827506
N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 6470682
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
The IUPAC name of ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide (CID 123915325) is ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide.
What is the SMILES notation for ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
The canonical SMILES for ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide is CC.CC.CC.CC.CO[n+]1cccc(C(=O)c2cc(C)c(C)cc2NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
The InChIKey is HZXFWMGTXFVFMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O4S.4C2H6/c1-15-12-19(21(24)17-8-7-11-23(14-17)27-3)20(13-16(15)2)22-28(25,26)18-9-5-4-6-10-18;4*1-2/h4-14H,1-3H3;4*1-2H3/p+1.
What are the key properties of ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide?
ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide has a molecular weight of 517.76 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(1-methoxypyridin-1-ium-3-carbonyl)-4,5-dimethylphenyl]benzenesulfonamide is sourced from PubChem (CID 123915325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).