N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide

C24H31F3N2O2S — CID 89358238

IUPACN-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H](C)CC[C@@H]1C(C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1
InChIInChI=1S/C24H31F3N2O2S/c1-4-32(30,31)28-15-16(2)10-12-20-17(3)21-14-19(24(25,26)27)11-13-22(21)29-23(20)18-8-6-5-7-9-18/h4-8,11,13-14,16-18,20,23,28-29H,1,9-10,12,15H2,2-3H3/t16-,17?,18?,20-,23+/m1/s1
InChIKeyLEGLEHWYLJLQKD-BXAKRXIUSA-N
MW468.59 g/mol
LogP5.83
Rot. Bonds8

About N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide

N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide (PubChem CID 89358238) has the molecular formula C24H31F3N2O2S and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide
PubChem CID89358238
Molecular FormulaC24H31F3N2O2S
Molecular Weight468.59 g/mol
Exact Mass468.21
IUPAC NameN-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H](C)CC[C@@H]1C(C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1
InChIInChI=1S/C24H31F3N2O2S/c1-4-32(30,31)28-15-16(2)10-12-20-17(3)21-14-19(24(25,26)27)11-13-22(21)29-23(20)18-8-6-5-7-9-18/h4-8,11,13-14,16-18,20,23,28-29H,1,9-10,12,15H2,2-3H3/t16-,17?,18?,20-,23+/m1/s1
InChIKeyLEGLEHWYLJLQKD-BXAKRXIUSA-N
XLogP5.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide?
The IUPAC name of N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide (CID 89358238) is N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide.
What is the SMILES notation for N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide?
The canonical SMILES for N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H](C)CC[C@@H]1C(C)c2cc(C(F)(F)F)ccc2N[C@H]1C1C=CC=CC1.
What is the InChIKey of N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide?
The InChIKey is LEGLEHWYLJLQKD-BXAKRXIUSA-N. The full InChI is InChI=1S/C24H31F3N2O2S/c1-4-32(30,31)28-15-16(2)10-12-20-17(3)21-14-19(24(25,26)27)11-13-22(21)29-23(20)18-8-6-5-7-9-18/h4-8,11,13-14,16-18,20,23,28-29H,1,9-10,12,15H2,2-3H3/t16-,17?,18?,20-,23+/m1/s1.
What are the key properties of N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide?
N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide has a molecular weight of 468.59 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2S,3R)-2-cyclohexa-2,4-dien-1-yl-4-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]ethenesulfonamide is sourced from PubChem (CID 89358238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).