ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

C23H31F2N3O6S — CID 144574255

IUPACethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESCC.CCOC(=O)N(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C21H25F2N3O6S.C2H6/c1-4-31-21(28)25(3)9-10-26(13-19(27)24-29)33(30)16-11-17(22)20(18(23)12-16)32-15-7-5-14(2)6-8-15;1-2/h5-8,11-12,29H,4,9-10,13H2,1-3H3,(H,24,27);1-2H3
InChIKeyBJWPWNLEPSNVNF-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.01
Rot. Bonds10

About ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate

ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 144574255) has the molecular formula C23H31F2N3O6S and a molecular weight of 515.58 g/mol. Its IUPAC name is ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
PubChem CID144574255
Molecular FormulaC23H31F2N3O6S
Molecular Weight515.58 g/mol
Exact Mass515.19
IUPAC Nameethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
SMILESCC.CCOC(=O)N(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(C)cc2)c(F)c1
InChIInChI=1S/C21H25F2N3O6S.C2H6/c1-4-31-21(28)25(3)9-10-26(13-19(27)24-29)33(30)16-11-17(22)20(18(23)12-16)32-15-7-5-14(2)6-8-15;1-2/h5-8,11-12,29H,4,9-10,13H2,1-3H3,(H,24,27);1-2H3
InChIKeyBJWPWNLEPSNVNF-UHFFFAOYSA-N
XLogP4.01
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
CID 144574256
acetylene;2-pyrrolidin-1-ylethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
CID 142842485
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfinyl-[2-[ethyl(methyl)amino]ethyl]amino]-N-hydroxyacetamide;N,N-dimethylformamide;ethane
CID 144574222
2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-[methyl(2-morpholin-4-ylethylsulfinyl)amino]ethyl]amino]-N-hydroxyacetamide
CID 144574231
2-methoxyethyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfanyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate
CID 142842466
2-[2-[(2-chloroacetyl)carbamoyl-methylamino]ethyl-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonylamino]-N-hydroxyacetamide
CID 87092196
2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-[ethyl(methylsulfonyl)amino]ethyl]amino]-N-hydroxyacetamide
CID 123618506
2-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl-ethylamino]-N-methylacetamide
CID 123280311
[3,5-difluoro-4-(4-methylphenoxy)phenyl]methanamine
CID 63077354
ethane;(4-methylphenyl)methyl N-methyl-N-[2-[methyl(propanoyl)amino]ethyl]carbamate
CID 178047000
benzyl N-[2-[[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-propylcarbamate
CID 123657788
2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate
CID 86937874

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate (CID 144574255) is ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is CC.CCOC(=O)N(C)CCN(CC(=O)NO)S(=O)c1cc(F)c(Oc2ccc(C)cc2)c(F)c1.
What is the InChIKey of ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is BJWPWNLEPSNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O6S.C2H6/c1-4-31-21(28)25(3)9-10-26(13-19(27)24-29)33(30)16-11-17(22)20(18(23)12-16)32-15-7-5-14(2)6-8-15;1-2/h5-8,11-12,29H,4,9-10,13H2,1-3H3,(H,24,27);1-2H3.
What are the key properties of ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate?
ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 515.58 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl N-[2-[[3,5-difluoro-4-(4-methylphenoxy)phenyl]sulfinyl-[2-(hydroxyamino)-2-oxoethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 144574255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).