N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C18H23F3N2O3S — CID 4585249

IUPACN-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H23F3N2O3S/c1-22(15-5-3-2-4-6-15)27(25,26)16-8-7-13-9-10-23(12-14(13)11-16)17(24)18(19,20)21/h7-8,11,15H,2-6,9-10,12H2,1H3
InChIKeyRWOADLMCJDNDQR-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.09
Rot. Bonds3

About N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 4585249) has the molecular formula C18H23F3N2O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID4585249
Molecular FormulaC18H23F3N2O3S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC NameN-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H23F3N2O3S/c1-22(15-5-3-2-4-6-15)27(25,26)16-8-7-13-9-10-23(12-14(13)11-16)17(24)18(19,20)21/h7-8,11,15H,2-6,9-10,12H2,1H3
InChIKeyRWOADLMCJDNDQR-UHFFFAOYSA-N
XLogP3.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 4585249) is N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is RWOADLMCJDNDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3S/c1-22(15-5-3-2-4-6-15)27(25,26)16-8-7-13-9-10-23(12-14(13)11-16)17(24)18(19,20)21/h7-8,11,15H,2-6,9-10,12H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 404.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 4585249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).