N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide

C23H19F4N3O4S2 — CID 171649902

IUPACN-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c3c2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H19F4N3O4S2/c1-14-2-6-17(7-3-14)36(33,34)30-13-22(18-8-5-16(11-21(18)30)23(25,26)27)35(31,32)29-20-9-4-15(12-28)10-19(20)24/h2-4,6-7,9-10,13,16,29H,5,8,11H2,1H3
InChIKeyZRPTUKQBFRSBLY-UHFFFAOYSA-N
MW541.55 g/mol
LogP4.51
Rot. Bonds5

About N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide

N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide (PubChem CID 171649902) has the molecular formula C23H19F4N3O4S2 and a molecular weight of 541.55 g/mol. Its IUPAC name is N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide
PubChem CID171649902
Molecular FormulaC23H19F4N3O4S2
Molecular Weight541.55 g/mol
Exact Mass541.08
IUPAC NameN-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c3c2CC(C(F)(F)F)CC3)cc1
InChIInChI=1S/C23H19F4N3O4S2/c1-14-2-6-17(7-3-14)36(33,34)30-13-22(18-8-5-16(11-21(18)30)23(25,26)27)35(31,32)29-20-9-4-15(12-28)10-19(20)24/h2-4,6-7,9-10,13,16,29H,5,8,11H2,1H3
InChIKeyZRPTUKQBFRSBLY-UHFFFAOYSA-N
XLogP4.51
TPSA109.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide
CID 171650358
(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
CID 177334193
(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
CID 177334384
N-(5-cyano-2-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372874
[3-fluoro-4-[(4-methylphenyl)sulfonylamino]phenyl] thiocyanate
CID 7938410
3-bromo-4-chloro-N-(4-cyano-2-fluorophenyl)benzenesulfonamide
CID 106605845
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
N-(4-cyano-2-fluorophenyl)-4-(4-fluorophenyl)-1H-pyrrole-3-sulfonamide
CID 166153747
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
N-(4-cyano-2-fluorophenyl)-2-methylpyrazole-3-sulfonamide
CID 115744817
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
N-(4-cyano-2-fluorophenyl)-6-methoxy-6-methyl-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 171649847

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide?
The IUPAC name of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide (CID 171649902) is N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide.
What is the SMILES notation for N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide?
The canonical SMILES for N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide is Cc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c3c2CC(C(F)(F)F)CC3)cc1.
What is the InChIKey of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide?
The InChIKey is ZRPTUKQBFRSBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O4S2/c1-14-2-6-17(7-3-14)36(33,34)30-13-22(18-8-5-16(11-21(18)30)23(25,26)27)35(31,32)29-20-9-4-15(12-28)10-19(20)24/h2-4,6-7,9-10,13,16,29H,5,8,11H2,1H3.
What are the key properties of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide?
N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide has a molecular weight of 541.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide is sourced from PubChem (CID 171649902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).