4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

C12H16INO4S — CID 19132665

IUPAC4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2CCCO2)ccc1I
InChIInChI=1S/C12H16INO4S/c1-17-12-7-10(4-5-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyCLWCGNQISNOQFO-UHFFFAOYSA-N
MW397.23 g/mol
LogP1.76
Rot. Bonds5

About 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 19132665) has the molecular formula C12H16INO4S and a molecular weight of 397.23 g/mol. Its IUPAC name is 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID19132665
Molecular FormulaC12H16INO4S
Molecular Weight397.23 g/mol
Exact Mass396.98
IUPAC Name4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC2CCCO2)ccc1I
InChIInChI=1S/C12H16INO4S/c1-17-12-7-10(4-5-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyCLWCGNQISNOQFO-UHFFFAOYSA-N
XLogP1.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-iodo-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 34886718
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
4-methoxy-N-(oxolan-2-ylmethyl)-3-propan-2-ylbenzenesulfonamide
CID 6471718
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
N-[[(2S)-oxolan-2-yl]methyl]-3,4-dipropoxybenzenesulfonamide
CID 95864984
2,4-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682484
N-(5-chloro-2-methoxyphenyl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 3193347
3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 92870386
5-tert-butyl-2-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 850067
4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793365
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 53044941
2,3-dichloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 900517

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 19132665) is 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1cc(S(=O)(=O)NCC2CCCO2)ccc1I.
What is the InChIKey of 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is CLWCGNQISNOQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4S/c1-17-12-7-10(4-5-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h4-5,7,9,14H,2-3,6,8H2,1H3.
What are the key properties of 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 397.23 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 19132665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).