4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide

C23H23ClN2O4S — CID 10004354

IUPAC4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-]
InChIInChI=1S/C23H23ClN2O4S/c1-15-5-6-16(14-26(15)28)22(27)20-13-18(24)9-12-21(20)25-31(29,30)19-10-7-17(8-11-19)23(2,3)4/h5-14,25H,1-4H3
InChIKeyJNXONJSMGZULEQ-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.61
Rot. Bonds5

About 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (PubChem CID 10004354) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
PubChem CID10004354
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide
SMILESCc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-]
InChIInChI=1S/C23H23ClN2O4S/c1-15-5-6-16(14-26(15)28)22(27)20-13-18(24)9-12-21(20)25-31(29,30)19-10-7-17(8-11-19)23(2,3)4/h5-14,25H,1-4H3
InChIKeyJNXONJSMGZULEQ-UHFFFAOYSA-N
XLogP4.61
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.61
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 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide (CID 10004354) is 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is Cc1ccc(C(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1[O-].
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is JNXONJSMGZULEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-15-5-6-16(14-26(15)28)22(27)20-13-18(24)9-12-21(20)25-31(29,30)19-10-7-17(8-11-19)23(2,3)4/h5-14,25H,1-4H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 458.97 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(6-methyl-1-oxidopyridin-1-ium-3-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10004354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).