1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene

C20H22F3NO4S2 — CID 68556953

IUPAC1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene
SMILESCOC(=O)c1ccccc1SCC(N(c1c(C)cc(C)cc1C)S(=O)O)C(F)(F)F
InChIInChI=1S/C20H22F3NO4S2/c1-12-9-13(2)18(14(3)10-12)24(30(26)27)17(20(21,22)23)11-29-16-8-6-5-7-15(16)19(25)28-4/h5-10,17H,11H2,1-4H3,(H,26,27)
InChIKeyWZKTYSSIYKRAHD-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.06
Rot. Bonds7

About 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene

1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene (PubChem CID 68556953) has the molecular formula C20H22F3NO4S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene
PubChem CID68556953
Molecular FormulaC20H22F3NO4S2
Molecular Weight461.53 g/mol
Exact Mass461.09
IUPAC Name1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene
SMILESCOC(=O)c1ccccc1SCC(N(c1c(C)cc(C)cc1C)S(=O)O)C(F)(F)F
InChIInChI=1S/C20H22F3NO4S2/c1-12-9-13(2)18(14(3)10-12)24(30(26)27)17(20(21,22)23)11-29-16-8-6-5-7-15(16)19(25)28-4/h5-10,17H,11H2,1-4H3,(H,26,27)
InChIKeyWZKTYSSIYKRAHD-UHFFFAOYSA-N
XLogP5.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(diethylaminosulfanyl)benzoate
CID 101151358
methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
CID 57473954
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate
CID 43048401
methyl 2-[(2,4,6-trimethylphenyl)carbamoyl]benzoate
CID 108785438
methyl 2-(4-methylanilino)sulfanylbenzoate
CID 10038955
methyl 2-[2-[(E)-tert-butylsulfinyliminomethyl]-6-methylphenyl]sulfanylbenzoate
CID 129078959

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene?
The IUPAC name of 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene (CID 68556953) is 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene?
The canonical SMILES for 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene is COC(=O)c1ccccc1SCC(N(c1c(C)cc(C)cc1C)S(=O)O)C(F)(F)F.
What is the InChIKey of 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene?
The InChIKey is WZKTYSSIYKRAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4S2/c1-12-9-13(2)18(14(3)10-12)24(30(26)27)17(20(21,22)23)11-29-16-8-6-5-7-15(16)19(25)28-4/h5-10,17H,11H2,1-4H3,(H,26,27).
What are the key properties of 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene?
1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene has a molecular weight of 461.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-[sulfino-[1,1,1-trifluoro-3-(2-methoxycarbonylphenyl)sulfanylpropan-2-yl]amino]benzene is sourced from PubChem (CID 68556953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).