N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C22H22F4N2O2S — CID 157048389

IUPACN-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)c(F)c1
InChIInChI=1S/C22H22F4N2O2S/c1-14-5-6-16(18(23)11-14)21-12-17-19(27-15-7-9-31(29,30)10-8-15)3-2-4-20(17)28(21)13-22(24,25)26/h2-6,11-12,15,27H,7-10,13H2,1H3
InChIKeyITGMWJDEZJLPPT-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.31
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157048389) has the molecular formula C22H22F4N2O2S and a molecular weight of 454.49 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157048389
Molecular FormulaC22H22F4N2O2S
Molecular Weight454.49 g/mol
Exact Mass454.13
IUPAC NameN-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)c(F)c1
InChIInChI=1S/C22H22F4N2O2S/c1-14-5-6-16(18(23)11-14)21-12-17-19(27-15-7-9-31(29,30)10-8-15)3-2-4-20(17)28(21)13-22(24,25)26/h2-6,11-12,15,27H,7-10,13H2,1H3
InChIKeyITGMWJDEZJLPPT-UHFFFAOYSA-N
XLogP5.31
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methylcarbamic acid
CID 175992945
4-cyano-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]benzamide
CID 157048436
ethane;2-methyl-N-(4-methylcyclohexyl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712354
N-(2-tert-butylpyrimidin-5-yl)-3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynamide
CID 170381118
2-[3-[(2-tert-butylsulfonylpyrimidin-5-yl)amino]prop-1-ynyl]-N-(1,1-dioxothian-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372912
sodium 4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carboxylate
CID 157047591
5-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]pyridine-2-carboxamide
CID 130338411
2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile
CID 130338226
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130357835
tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]-N-[[4-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]phenyl]methyl]carbamate
CID 157047838
N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130338413

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157048389) is N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine is Cc1ccc(-c2cc3c(NC4CCS(=O)(=O)CC4)cccc3n2CC(F)(F)F)c(F)c1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is ITGMWJDEZJLPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O2S/c1-14-5-6-16(18(23)11-14)21-12-17-19(27-15-7-9-31(29,30)10-8-15)3-2-4-20(17)28(21)13-22(24,25)26/h2-6,11-12,15,27H,7-10,13H2,1H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 454.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-(2-fluoro-4-methylphenyl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157048389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).