4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide

C22H34ClNO4S — CID 25023388

IUPAC4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CCCCCCCCCCC(=O)O1
InChIInChI=1S/C22H34ClNO4S/c1-18-12-15-20(24-29(26,27)21-16-13-19(23)14-17-21)10-8-6-4-2-3-5-7-9-11-22(25)28-18/h13-14,16-18,20,24H,2-12,15H2,1H3
InChIKeyMMEHYFIJEKBSMK-UHFFFAOYSA-N
MW444.04 g/mol
LogP5.61
Rot. Bonds3

About 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide

4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide (PubChem CID 25023388) has the molecular formula C22H34ClNO4S and a molecular weight of 444.04 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
PubChem CID25023388
Molecular FormulaC22H34ClNO4S
Molecular Weight444.04 g/mol
Exact Mass443.19
IUPAC Name4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CCCCCCCCCCC(=O)O1
InChIInChI=1S/C22H34ClNO4S/c1-18-12-15-20(24-29(26,27)21-16-13-19(23)14-17-21)10-8-6-4-2-3-5-7-9-11-22(25)28-18/h13-14,16-18,20,24H,2-12,15H2,1H3
InChIKeyMMEHYFIJEKBSMK-UHFFFAOYSA-N
XLogP5.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.04
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide (CID 25023388) is 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CCCCCCCCCCC(=O)O1.
What is the InChIKey of 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
The InChIKey is MMEHYFIJEKBSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO4S/c1-18-12-15-20(24-29(26,27)21-16-13-19(23)14-17-21)10-8-6-4-2-3-5-7-9-11-22(25)28-18/h13-14,16-18,20,24H,2-12,15H2,1H3.
What are the key properties of 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide has a molecular weight of 444.04 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide is sourced from PubChem (CID 25023388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).