2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide

C21H25ClF2N4O6S — CID 123280311

IUPAC2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide
SMILESCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)CC(=O)NC
InChIInChI=1S/C21H25ClF2N4O6S/c1-3-27(12-19(29)25-2)8-9-28(13-20(30)26-31)35(32,33)16-10-17(23)21(18(24)11-16)34-15-6-4-14(22)5-7-15/h4-7,10-11,31H,3,8-9,12-13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyXBGIQNRXLQNJIH-UHFFFAOYSA-N
MW534.97 g/mol
LogP1.97
Rot. Bonds12

About 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide

2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide (PubChem CID 123280311) has the molecular formula C21H25ClF2N4O6S and a molecular weight of 534.97 g/mol. Its IUPAC name is 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide
PubChem CID123280311
Molecular FormulaC21H25ClF2N4O6S
Molecular Weight534.97 g/mol
Exact Mass534.12
IUPAC Name2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide
SMILESCCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)CC(=O)NC
InChIInChI=1S/C21H25ClF2N4O6S/c1-3-27(12-19(29)25-2)8-9-28(13-20(30)26-31)35(32,33)16-10-17(23)21(18(24)11-16)34-15-6-4-14(22)5-7-15/h4-7,10-11,31H,3,8-9,12-13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyXBGIQNRXLQNJIH-UHFFFAOYSA-N
XLogP1.97
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-[ethyl(methylsulfonyl)amino]ethyl]amino]-N-hydroxyacetamide
CID 123618506
2-[2-[(2-chloroacetyl)carbamoyl-methylamino]ethyl-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxyacetamide
CID 87092196
benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
CID 123657788
2-methoxyethyl N-[2-[(3,5-difluoro-4-phenoxyphenyl)sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
CID 123152540
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane
CID 144574222
2-[(4-bromo-3-fluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 103697437
2-[(4-chlorophenyl)methyl-(4-fluorophenyl)sulfonylamino]-N-hydroxyacetamide
CID 100984436
3-[(4-chlorophenyl)sulfonyl-pentylamino]-N-hydroxypropanamide
CID 142683275
2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]-N-methylacetamide
CID 54888765
2-[(2-chloro-4-pyridinyl)sulfonyl-ethylamino]-N-methylacetamide
CID 61053217
2-[(5,6-dichloro-3-pyridinyl)sulfonyl-ethylamino]-N-methylacetamide
CID 64608953
2-[(4-chlorophenyl)sulfonyl-ethylamino]-N-(2,5-difluorophenyl)acetamide
CID 28547200

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide (CID 123280311) is 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide is CCN(CCN(CC(=O)NO)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2)c(F)c1)CC(=O)NC.
What is the InChIKey of 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide?
The InChIKey is XBGIQNRXLQNJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O6S/c1-3-27(12-19(29)25-2)8-9-28(13-20(30)26-31)35(32,33)16-10-17(23)21(18(24)11-16)34-15-6-4-14(22)5-7-15/h4-7,10-11,31H,3,8-9,12-13H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide?
2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide has a molecular weight of 534.97 g/mol, XLogP of 1.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide is sourced from PubChem (CID 123280311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).