ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide

C28H42N2O4S — CID 91032505

IUPACethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C20H18N2O4S.4C2H6/c1-14-6-9-16(10-7-14)27(25,26)21-18-11-8-15(2)13-17(18)20(23)19-5-3-4-12-22(19)24;4*1-2/h3-13,21H,1-2H3;4*1-2H3
InChIKeyDHSXGROFOVAXNX-UHFFFAOYSA-N
MW502.72 g/mol
LogP7.07
Rot. Bonds5

About ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide

ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide (PubChem CID 91032505) has the molecular formula C28H42N2O4S and a molecular weight of 502.72 g/mol. Its IUPAC name is ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
PubChem CID91032505
Molecular FormulaC28H42N2O4S
Molecular Weight502.72 g/mol
Exact Mass502.29
IUPAC Nameethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
SMILESCC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C20H18N2O4S.4C2H6/c1-14-6-9-16(10-7-14)27(25,26)21-18-11-8-15(2)13-17(18)20(23)19-5-3-4-12-22(19)24;4*1-2/h3-13,21H,1-2H3;4*1-2H3
InChIKeyDHSXGROFOVAXNX-UHFFFAOYSA-N
XLogP7.07
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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N-(2-oxo-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)benzenesulfonamide
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CID 24761977
N-(2,4-Dimethyl-phenyl)-4-[(pyridin-3-ylmethyl)-sulfamoyl]-benzamide
CID 24761987
N-(4-{[2-(Pyridine-3-carbonyl)phenyl]sulfamoyl}phenyl)acetamide
CID 24895183
N-{4-[({2-[(5-Fluoropyridin-2-yl)carbonyl]phenyl}amino)sulfonyl]phenyl}acetamide
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N-(4-{[2-(Pyridine-2-carbonyl)phenyl]sulfamoyl}phenyl)acetamide
CID 24895354
N-(4-{[2-(Pyridine-4-carbonyl)phenyl]sulfamoyl}phenyl)acetamide
CID 24895355

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide (CID 91032505) is ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide is CC.CC.CC.CC.Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is DHSXGROFOVAXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S.4C2H6/c1-14-6-9-16(10-7-14)27(25,26)21-18-11-8-15(2)13-17(18)20(23)19-5-3-4-12-22(19)24;4*1-2/h3-13,21H,1-2H3;4*1-2H3.
What are the key properties of ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 502.72 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-N-[4-methyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 91032505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).