dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate

C26H22F5NO6S2 — CID 154717510

IUPACdimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate
SMILESCOC(=O)C(CC(NS(=O)(=O)c1ccc(C)cc1)c1c(F)c(F)c(F)c(F)c1F)(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C26H22F5NO6S2/c1-14-9-11-16(12-10-14)40(35,36)32-17(18-19(27)21(29)23(31)22(30)20(18)28)13-26(24(33)37-2,25(34)38-3)39-15-7-5-4-6-8-15/h4-12,17,32H,13H2,1-3H3
InChIKeyVCQXRUSFNXBNME-UHFFFAOYSA-N
MW603.59 g/mol
LogP4.98
Rot. Bonds10

About dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate

dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate (PubChem CID 154717510) has the molecular formula C26H22F5NO6S2 and a molecular weight of 603.59 g/mol. Its IUPAC name is dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate
PubChem CID154717510
Molecular FormulaC26H22F5NO6S2
Molecular Weight603.59 g/mol
Exact Mass603.08
IUPAC Namedimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate
SMILESCOC(=O)C(CC(NS(=O)(=O)c1ccc(C)cc1)c1c(F)c(F)c(F)c(F)c1F)(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C26H22F5NO6S2/c1-14-9-11-16(12-10-14)40(35,36)32-17(18-19(27)21(29)23(31)22(30)20(18)28)13-26(24(33)37-2,25(34)38-3)39-15-7-5-4-6-8-15/h4-12,17,32H,13H2,1-3H3
InChIKeyVCQXRUSFNXBNME-UHFFFAOYSA-N
XLogP4.98
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate with MolForge

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Related Compounds

Diethyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659122
2-[(1S,3R)-1-(Trifluoromethyl)-3-phenyl-3-(tosylamino)propyl]malonic acid dimethyl ester
CID 132506682
diethyl 2-[(R)-(4-fluorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 134961382
Methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate
CID 10836885
Methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-(4-methylphenyl)ethyl]phenyl]butanoate
CID 23353782
Methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-3-phenylpropyl]phenyl]butanoate
CID 23353793
Methyl 4-[4-[1-[(4-fluorophenyl)sulfonylamino]-2-phenylethyl]phenyl]butanoate
CID 23353901
Methyl 3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]cyclohexane-1-carboxylate
CID 57430536
Methyl 4-[4-[6,6,6-trifluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67579712
Methyl 4-[4-[6-fluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoate
CID 67580320
Methyl 4-[4-[7,7,7-trifluoro-1-[(4-fluorophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 67580352
(2S,3R)-3-Ethylsulfanyl-2-(4'-fluoro-biphenyl-4-sulfonylamino)-3-phenyl-propionic acid methyl ester
CID 69881323

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate?
The IUPAC name of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate (CID 154717510) is dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate.
What is the SMILES notation for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate?
The canonical SMILES for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate is COC(=O)C(CC(NS(=O)(=O)c1ccc(C)cc1)c1c(F)c(F)c(F)c(F)c1F)(Sc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate?
The InChIKey is VCQXRUSFNXBNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5NO6S2/c1-14-9-11-16(12-10-14)40(35,36)32-17(18-19(27)21(29)23(31)22(30)20(18)28)13-26(24(33)37-2,25(34)38-3)39-15-7-5-4-6-8-15/h4-12,17,32H,13H2,1-3H3.
What are the key properties of dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate?
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate has a molecular weight of 603.59 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]-2-(2,3,4,5,6-pentafluorophenyl)ethyl]-2-phenylsulfanylpropanedioate is sourced from PubChem (CID 154717510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).