N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane

C106H144N8O14S4 — CID 158619495

IUPACN-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(NS(=O)(=O)c2ccccc2)c(C(=O)c2ccncc2)cc1C.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc[n+]([O-])c2C)cc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccnc(C)c2)cc1
InChIInChI=1S/2C22H22N2O4S.C22H22N2O3S.C20H18N2O3S.10C2H6/c1-14-5-9-19(10-6-14)29(27,28)23-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)24(26)13-18;1-14-7-9-18(10-8-14)29(27,28)23-21-13-16(3)15(2)12-20(21)22(25)19-6-5-11-24(26)17(19)4;1-14-5-7-19(8-6-14)28(26,27)24-21-12-16(3)15(2)11-20(21)22(25)18-9-10-23-17(4)13-18;1-14-12-18(20(23)16-8-10-21-11-9-16)19(13-15(14)2)22-26(24,25)17-6-4-3-5-7-17;10*1-2/h2*5-13,23H,1-4H3;5-13,24H,1-4H3;3-13,22H,1-2H3;10*1-2H3
InChIKeyHXUYPQJVDUGNFP-UHFFFAOYSA-N
MW1882.63 g/mol
LogP25.51
Rot. Bonds20

About N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane

N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane (PubChem CID 158619495) has the molecular formula C106H144N8O14S4 and a molecular weight of 1882.63 g/mol. Its IUPAC name is N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane.

Molecular Properties

Compound NameN-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane
PubChem CID158619495
Molecular FormulaC106H144N8O14S4
Molecular Weight1882.63 g/mol
Exact Mass1880.97
IUPAC NameN-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(NS(=O)(=O)c2ccccc2)c(C(=O)c2ccncc2)cc1C.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc[n+]([O-])c2C)cc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccnc(C)c2)cc1
InChIInChI=1S/2C22H22N2O4S.C22H22N2O3S.C20H18N2O3S.10C2H6/c1-14-5-9-19(10-6-14)29(27,28)23-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)24(26)13-18;1-14-7-9-18(10-8-14)29(27,28)23-21-13-16(3)15(2)12-20(21)22(25)19-6-5-11-24(26)17(19)4;1-14-5-7-19(8-6-14)28(26,27)24-21-12-16(3)15(2)11-20(21)22(25)18-9-10-23-17(4)13-18;1-14-12-18(20(23)16-8-10-21-11-9-16)19(13-15(14)2)22-26(24,25)17-6-4-3-5-7-17;10*1-2/h2*5-13,23H,1-4H3;5-13,24H,1-4H3;3-13,22H,1-2H3;10*1-2H3
InChIKeyHXUYPQJVDUGNFP-UHFFFAOYSA-N
XLogP25.51
TPSA332.62 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001882.63
LogP ≤ 525.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane with MolForge

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Related Compounds

N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
CID 20827664
N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
CID 20827665
N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
CID 20827666
N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827667
N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827668
N-[4,5-dimethyl-2-(2-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827669
N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827670
N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827671
N-[4,5-dimethyl-2-(3-methyl-1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827672
N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827676
N-[4,5-dimethyl-2-(6-methylpyridine-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 20827678
N-[2-(1-methoxy-3-methylpyridin-1-ium-4-carbonyl)-4,5-dimethylphenyl]-4-methylbenzenesulfonamide
CID 58119019

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane?
The IUPAC name of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane (CID 158619495) is N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane.
What is the SMILES notation for N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane?
The canonical SMILES for N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc(NS(=O)(=O)c2ccccc2)c(C(=O)c2ccncc2)cc1C.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccc[n+]([O-])c2C)cc1.Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)cc2C(=O)c2ccnc(C)c2)cc1.
What is the InChIKey of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane?
The InChIKey is HXUYPQJVDUGNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22N2O4S.C22H22N2O3S.C20H18N2O3S.10C2H6/c1-14-5-9-19(10-6-14)29(27,28)23-21-12-16(3)15(2)11-20(21)22(25)18-8-7-17(4)24(26)13-18;1-14-7-9-18(10-8-14)29(27,28)23-21-13-16(3)15(2)12-20(21)22(25)19-6-5-11-24(26)17(19)4;1-14-5-7-19(8-6-14)28(26,27)24-21-12-16(3)15(2)11-20(21)22(25)18-9-10-23-17(4)13-18;1-14-12-18(20(23)16-8-10-21-11-9-16)19(13-15(14)2)22-26(24,25)17-6-4-3-5-7-17;10*1-2/h2*5-13,23H,1-4H3;5-13,24H,1-4H3;3-13,22H,1-2H3;10*1-2H3.
What are the key properties of N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane?
N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane has a molecular weight of 1882.63 g/mol, XLogP of 25.51, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(2-methylpyridine-4-carbonyl)phenyl]-4-methylbenzenesulfonamide;N-[4,5-dimethyl-2-(pyridine-4-carbonyl)phenyl]benzenesulfonamide;ethane is sourced from PubChem (CID 158619495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).