3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide

C22H24N2O8S — CID 54436123

IUPAC3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide
SMILESCOc1ccc(S(=O)(=O)C(CCCc2cccc3c2C(=O)NC3=O)CC(=O)NO)cc1OC
InChIInChI=1S/C22H24N2O8S/c1-31-17-10-9-15(11-18(17)32-2)33(29,30)14(12-19(25)24-28)7-3-5-13-6-4-8-16-20(13)22(27)23-21(16)26/h4,6,8-11,14,28H,3,5,7,12H2,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyWKVMVSOUZAKCOX-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.65
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide

3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide (PubChem CID 54436123) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide
PubChem CID54436123
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide
SMILESCOc1ccc(S(=O)(=O)C(CCCc2cccc3c2C(=O)NC3=O)CC(=O)NO)cc1OC
InChIInChI=1S/C22H24N2O8S/c1-31-17-10-9-15(11-18(17)32-2)33(29,30)14(12-19(25)24-28)7-3-5-13-6-4-8-16-20(13)22(27)23-21(16)26/h4,6,8-11,14,28H,3,5,7,12H2,1-2H3,(H,24,25)(H,23,26,27)
InChIKeyWKVMVSOUZAKCOX-UHFFFAOYSA-N
XLogP1.65
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide (CID 54436123) is 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide is COc1ccc(S(=O)(=O)C(CCCc2cccc3c2C(=O)NC3=O)CC(=O)NO)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide?
The InChIKey is WKVMVSOUZAKCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-31-17-10-9-15(11-18(17)32-2)33(29,30)14(12-19(25)24-28)7-3-5-13-6-4-8-16-20(13)22(27)23-21(16)26/h4,6,8-11,14,28H,3,5,7,12H2,1-2H3,(H,24,25)(H,23,26,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide?
3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide has a molecular weight of 476.51 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)sulfonyl-6-(1,3-dioxoisoindol-4-yl)-N-hydroxyhexanamide is sourced from PubChem (CID 54436123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).