1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol

C20H19F3N2O5S2 — CID 11698798

IUPAC1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol
SMILESCC(O)(CSCc1ccccc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2n1S(C)(=O)=O
InChIInChI=1S/C20H19F3N2O5S2/c1-19(26,12-31-11-13-6-4-3-5-7-13)18-9-14-8-17(25(27)28)15(20(21,22)23)10-16(14)24(18)32(2,29)30/h3-10,26H,11-12H2,1-2H3
InChIKeyKLJGPIZMTUDBEF-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.52
Rot. Bonds7

About 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol

1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol (PubChem CID 11698798) has the molecular formula C20H19F3N2O5S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol
PubChem CID11698798
Molecular FormulaC20H19F3N2O5S2
Molecular Weight488.51 g/mol
Exact Mass488.07
IUPAC Name1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol
SMILESCC(O)(CSCc1ccccc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2n1S(C)(=O)=O
InChIInChI=1S/C20H19F3N2O5S2/c1-19(26,12-31-11-13-6-4-3-5-7-13)18-9-14-8-17(25(27)28)15(20(21,22)23)10-16(14)24(18)32(2,29)30/h3-10,26H,11-12H2,1-2H3
InChIKeyKLJGPIZMTUDBEF-UHFFFAOYSA-N
XLogP4.52
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol
CID 11538789
2-(1-ethylsulfanyl-2-methoxypropan-2-yl)-6-methyl-1-methylsulfonyl-5-nitroindole
CID 58121252
4-methylsulfonyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]butan-2-ol
CID 11596030
2-[1-nitro-6-(trifluoromethyl)indol-2-yl]-1-(2,2,2-trifluoroethylsulfanyl)propan-2-ol
CID 90300846
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
(2S)-2-[4-nitro-3-(trifluoromethyl)anilino]-3-phenylpropan-1-ol
CID 11279236
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
CID 58017631
1-(1-benzylindol-2-yl)-1-(4-nitrophenyl)ethanol
CID 122373509
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol?
The IUPAC name of 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol (CID 11698798) is 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol.
What is the SMILES notation for 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol?
The canonical SMILES for 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol is CC(O)(CSCc1ccccc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2n1S(C)(=O)=O.
What is the InChIKey of 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol?
The InChIKey is KLJGPIZMTUDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S2/c1-19(26,12-31-11-13-6-4-3-5-7-13)18-9-14-8-17(25(27)28)15(20(21,22)23)10-16(14)24(18)32(2,29)30/h3-10,26H,11-12H2,1-2H3.
What are the key properties of 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol?
1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol has a molecular weight of 488.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-[1-methylsulfonyl-5-nitro-6-(trifluoromethyl)indol-2-yl]propan-2-ol is sourced from PubChem (CID 11698798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).