1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole

C18H14F3NO3S — CID 134961500

IUPAC1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc([C@@]4(C(F)(F)F)CO4)ccc32)cc1
InChIInChI=1S/C18H14F3NO3S/c1-12-2-5-15(6-3-12)26(23,24)22-9-8-13-10-14(4-7-16(13)22)17(11-25-17)18(19,20)21/h2-10H,11H2,1H3/t17-/m1/s1
InChIKeyDEURQCFDIKTMRV-QGZVFWFLSA-N
MW381.38 g/mol
LogP3.97
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole

1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole (PubChem CID 134961500) has the molecular formula C18H14F3NO3S and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole
PubChem CID134961500
Molecular FormulaC18H14F3NO3S
Molecular Weight381.38 g/mol
Exact Mass381.06
IUPAC Name1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole
SMILESCc1ccc(S(=O)(=O)n2ccc3cc([C@@]4(C(F)(F)F)CO4)ccc32)cc1
InChIInChI=1S/C18H14F3NO3S/c1-12-2-5-15(6-3-12)26(23,24)22-9-8-13-10-14(4-7-16(13)22)17(11-25-17)18(19,20)21/h2-10H,11H2,1H3/t17-/m1/s1
InChIKeyDEURQCFDIKTMRV-QGZVFWFLSA-N
XLogP3.97
TPSA51.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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N-(4-{1-[1-(2-Methoxyethyl)-1H-pyrrol-2-yl]-2,2,2-trifluoro-1-methoxyethyl}-phenyl)-N-methyl-benzenesulfonamide
CID 22042635
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methyl-N-(2,2,2-trifluoroethyl)indole-4-sulfonamide
CID 127028567
(1-tosyl-1H-indol-3-yl)methanol
CID 839263
N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide
CID 22042622
3-(3,3-Difluoro-1-methoxypropyl)-1-(4-methylphenyl)sulfonylindole
CID 155927413
1-(4-Methylphenyl)sulfonyl-5-(trifluoromethyl)indole
CID 71223604
[4,5,6,7-Tetrafluoro-1-(4-methylphenyl)sulfonylindol-3-yl]methyl acetate
CID 15584728
1-(4-methylphenyl)sulfonyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]indole
CID 134952306
(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine
CID 134959923
2,2-Difluoro-1-(1-methylindol-5-yl)-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethanol
CID 166441518
1-(Benzenesulfonyl)-3-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]indole
CID 10623880

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole (CID 134961500) is 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole is Cc1ccc(S(=O)(=O)n2ccc3cc([C@@]4(C(F)(F)F)CO4)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole?
The InChIKey is DEURQCFDIKTMRV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14F3NO3S/c1-12-2-5-15(6-3-12)26(23,24)22-9-8-13-10-14(4-7-16(13)22)17(11-25-17)18(19,20)21/h2-10H,11H2,1H3/t17-/m1/s1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole?
1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole has a molecular weight of 381.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-[(2S)-2-(trifluoromethyl)oxiran-2-yl]indole is sourced from PubChem (CID 134961500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).