N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide

C20H18N2O4S — CID 20827664

IUPACN-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2)c(C(=O)c2cccc[n+]2[O-])cc1C
InChIInChI=1S/C20H18N2O4S/c1-14-12-17(20(23)19-10-6-7-11-22(19)24)18(13-15(14)2)21-27(25,26)16-8-4-3-5-9-16/h3-13,21H,1-2H3
InChIKeyHUBYCJKSZPEMRD-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.97
Rot. Bonds5

About N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide

N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide (PubChem CID 20827664) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
PubChem CID20827664
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccccc2)c(C(=O)c2cccc[n+]2[O-])cc1C
InChIInChI=1S/C20H18N2O4S/c1-14-12-17(20(23)19-10-6-7-11-22(19)24)18(13-15(14)2)21-27(25,26)16-8-4-3-5-9-16/h3-13,21H,1-2H3
InChIKeyHUBYCJKSZPEMRD-UHFFFAOYSA-N
XLogP2.97
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide (CID 20827664) is N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccccc2)c(C(=O)c2cccc[n+]2[O-])cc1C.
What is the InChIKey of N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is HUBYCJKSZPEMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-14-12-17(20(23)19-10-6-7-11-22(19)24)18(13-15(14)2)21-27(25,26)16-8-4-3-5-9-16/h3-13,21H,1-2H3.
What are the key properties of N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide?
N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 382.44 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-2-(1-oxidopyridin-1-ium-2-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 20827664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).