[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone

C23H22ClNO4S — CID 58119029

IUPAC[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C23H22ClNO4S/c1-23(2,3)18-5-8-20(9-6-18)30(28,29)15-17-4-7-19(24)14-21(17)22(26)16-10-12-25(27)13-11-16/h4-14H,15H2,1-3H3
InChIKeyFJILZXHWKNBYSM-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.48
Rot. Bonds5

About [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone

[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone (PubChem CID 58119029) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone
PubChem CID58119029
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Name[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone
SMILESCC(C)(C)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C23H22ClNO4S/c1-23(2,3)18-5-8-20(9-6-18)30(28,29)15-17-4-7-19(24)14-21(17)22(26)16-10-12-25(27)13-11-16/h4-14H,15H2,1-3H3
InChIKeyFJILZXHWKNBYSM-UHFFFAOYSA-N
XLogP4.48
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The IUPAC name of [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone (CID 58119029) is [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone.
What is the SMILES notation for [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The canonical SMILES for [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone is CC(C)(C)c1ccc(S(=O)(=O)Cc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone?
The InChIKey is FJILZXHWKNBYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-23(2,3)18-5-8-20(9-6-18)30(28,29)15-17-4-7-19(24)14-21(17)22(26)16-10-12-25(27)13-11-16/h4-14H,15H2,1-3H3.
What are the key properties of [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone?
[2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone has a molecular weight of 443.95 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-tert-butylphenyl)sulfonylmethyl]-5-chlorophenyl]-(1-oxidopyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 58119029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).