(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide

C16H14F6N2O3S — CID 163198424

IUPAC(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C16H14F6N2O3S/c1-14(2,3)28(27)24-11-10(12(25)13(11)26)23-9-5-7(15(17,18)19)4-8(6-9)16(20,21)22/h4-6,23-24H,1-3H3/t28-/m1/s1
InChIKeyJQBTVWPUKWQTRF-MUUNZHRXSA-N
MW428.35 g/mol
LogP3.94
Rot. Bonds4

About (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide

(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 163198424) has the molecular formula C16H14F6N2O3S and a molecular weight of 428.35 g/mol. Its IUPAC name is (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID163198424
Molecular FormulaC16H14F6N2O3S
Molecular Weight428.35 g/mol
Exact Mass428.06
IUPAC Name(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O
InChIInChI=1S/C16H14F6N2O3S/c1-14(2,3)28(27)24-11-10(12(25)13(11)26)23-9-5-7(15(17,18)19)4-8(6-9)16(20,21)22/h4-6,23-24H,1-3H3/t28-/m1/s1
InChIKeyJQBTVWPUKWQTRF-MUUNZHRXSA-N
XLogP3.94
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dithione
CID 171057092
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethyl]amino]cyclobut-3-ene-1,2-dione
CID 164886867
3-(methylamino)-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 164680866
2-[3,5-bis(trifluoromethyl)anilino]-4-[3,5-bis(trifluoromethyl)phenyl]imino-3-hydroxycyclobut-2-en-1-one
CID 46845354
3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
CID 132527776
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 66559351
N,N'-bis[3,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 18328560
(S)-N-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 118492083
N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 118652868
3-tert-butyl-N-methyl-5-(trifluoromethyl)aniline
CID 131522513
N-[[3,5-bis(trifluoromethyl)anilino]-dimethylsilyl]-3,5-bis(trifluoromethyl)aniline
CID 18328539
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 71507867

Frequently Asked Questions

What is the IUPAC name of (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide (CID 163198424) is (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O.
What is the InChIKey of (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is JQBTVWPUKWQTRF-MUUNZHRXSA-N. The full InChI is InChI=1S/C16H14F6N2O3S/c1-14(2,3)28(27)24-11-10(12(25)13(11)26)23-9-5-7(15(17,18)19)4-8(6-9)16(20,21)22/h4-6,23-24H,1-3H3/t28-/m1/s1.
What are the key properties of (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 428.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163198424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).