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

C22H34ClNO4S — CID 25023444

IUPAC2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccccc2Cl)CCCCCCCCCCC(=O)O1
InChIInChI=1S/C22H34ClNO4S/c1-18-16-17-19(24-29(26,27)21-14-11-10-13-20(21)23)12-8-6-4-2-3-5-7-9-15-22(25)28-18/h10-11,13-14,18-19,24H,2-9,12,15-17H2,1H3
InChIKeyBAIWGRHVSGYOJL-UHFFFAOYSA-N
MW444.04 g/mol
LogP5.61
Rot. Bonds3

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

2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide (PubChem CID 25023444) has the molecular formula C22H34ClNO4S and a molecular weight of 444.04 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
PubChem CID25023444
Molecular FormulaC22H34ClNO4S
Molecular Weight444.04 g/mol
Exact Mass443.19
IUPAC Name2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide
SMILESCC1CCC(NS(=O)(=O)c2ccccc2Cl)CCCCCCCCCCC(=O)O1
InChIInChI=1S/C22H34ClNO4S/c1-18-16-17-19(24-29(26,27)21-14-11-10-13-20(21)23)12-8-6-4-2-3-5-7-9-15-22(25)28-18/h10-11,13-14,18-19,24H,2-9,12,15-17H2,1H3
InChIKeyBAIWGRHVSGYOJL-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 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide (CID 25023444) is 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide is CC1CCC(NS(=O)(=O)c2ccccc2Cl)CCCCCCCCCCC(=O)O1.
What is the InChIKey of 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
The InChIKey is BAIWGRHVSGYOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO4S/c1-18-16-17-19(24-29(26,27)21-14-11-10-13-20(21)23)12-8-6-4-2-3-5-7-9-15-22(25)28-18/h10-11,13-14,18-19,24H,2-9,12,15-17H2,1H3.
What are the key properties of 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide?
2-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 2-chloro-N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)benzenesulfonamide is sourced from PubChem (CID 25023444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).