N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide

C21H23F3N2O4S — CID 55671604

IUPACN-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-14(2)25(3)31(28,29)18-9-6-15(7-10-18)20(27)26-12-4-5-16-13-17(8-11-19(16)26)30-21(22,23)24/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyUBZRASGZPMKFJG-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.21
Rot. Bonds5

About N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide

N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide (PubChem CID 55671604) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
PubChem CID55671604
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC NameN-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C21H23F3N2O4S/c1-14(2)25(3)31(28,29)18-9-6-15(7-10-18)20(27)26-12-4-5-16-13-17(8-11-19(16)26)30-21(22,23)24/h6-11,13-14H,4-5,12H2,1-3H3
InChIKeyUBZRASGZPMKFJG-UHFFFAOYSA-N
XLogP4.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 51129035
2-[2-methoxy-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
CID 55777968
[4-(difluoromethoxy)phenyl]-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17414251
2,2-dimethyl-3-oxo-3-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]propanenitrile
CID 60530285
4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-2-carbonitrile
CID 99837253
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
ethyl 3-nitro-5-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzoate
CID 55671779
[4-(difluoromethylsulfonyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26083698
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 39137440
methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate
CID 55433839
[4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55972855
1-propan-2-yl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 146522036

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide (CID 55671604) is N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide is CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)cc1.
What is the InChIKey of N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide?
The InChIKey is UBZRASGZPMKFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4S/c1-14(2)25(3)31(28,29)18-9-6-15(7-10-18)20(27)26-12-4-5-16-13-17(8-11-19(16)26)30-21(22,23)24/h6-11,13-14H,4-5,12H2,1-3H3.
What are the key properties of N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide?
N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide has a molecular weight of 456.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propan-2-yl-4-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55671604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).