N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide

C24H32F3N3O3S — CID 163651152

IUPACN-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C24H32F3N3O3S/c1-16-3-2-8-30(16)21(31)14-28-22-10-17-9-18(11-22)13-23(12-17,15-22)29-34(32,33)20-6-4-19(5-7-20)24(25,26)27/h4-7,16-18,28-29H,2-3,8-15H2,1H3/t16-,17?,18?,22?,23?/m1/s1
InChIKeyIMIRMCFDFNKHHI-RZXBYNTASA-N
MW499.60 g/mol
LogP3.68
Rot. Bonds6

About N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 163651152) has the molecular formula C24H32F3N3O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID163651152
Molecular FormulaC24H32F3N3O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC NameN-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C24H32F3N3O3S/c1-16-3-2-8-30(16)21(31)14-28-22-10-17-9-18(11-22)13-23(12-17,15-22)29-34(32,33)20-6-4-19(5-7-20)24(25,26)27/h4-7,16-18,28-29H,2-3,8-15H2,1H3/t16-,17?,18?,22?,23?/m1/s1
InChIKeyIMIRMCFDFNKHHI-RZXBYNTASA-N
XLogP3.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide (CID 163651152) is N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide is C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2.
What is the InChIKey of N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IMIRMCFDFNKHHI-RZXBYNTASA-N. The full InChI is InChI=1S/C24H32F3N3O3S/c1-16-3-2-8-30(16)21(31)14-28-22-10-17-9-18(11-22)13-23(12-17,15-22)29-34(32,33)20-6-4-19(5-7-20)24(25,26)27/h4-7,16-18,28-29H,2-3,8-15H2,1H3/t16-,17?,18?,22?,23?/m1/s1.
What are the key properties of N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 499.60 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 163651152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).