N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide

C22H28F3N3O3S — CID 11547338

IUPACN-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(F)cc1)(C3)C2)N1CCC(F)(F)C1
InChIInChI=1S/C22H28F3N3O3S/c23-17-1-3-18(4-2-17)32(30,31)27-21-10-15-7-16(11-21)9-20(8-15,13-21)26-12-19(29)28-6-5-22(24,25)14-28/h1-4,15-16,26-27H,5-14H2
InChIKeyYBAKTADJPIWNKR-UHFFFAOYSA-N
MW471.55 g/mol
LogP2.65
Rot. Bonds6

About N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide

N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide (PubChem CID 11547338) has the molecular formula C22H28F3N3O3S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
PubChem CID11547338
Molecular FormulaC22H28F3N3O3S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC NameN-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(F)cc1)(C3)C2)N1CCC(F)(F)C1
InChIInChI=1S/C22H28F3N3O3S/c23-17-1-3-18(4-2-17)32(30,31)27-21-10-15-7-16(11-21)9-20(8-15,13-21)26-12-19(29)28-6-5-22(24,25)14-28/h1-4,15-16,26-27H,5-14H2
InChIKeyYBAKTADJPIWNKR-UHFFFAOYSA-N
XLogP2.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide (CID 11547338) is N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide is O=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(F)cc1)(C3)C2)N1CCC(F)(F)C1.
What is the InChIKey of N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
The InChIKey is YBAKTADJPIWNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3S/c23-17-1-3-18(4-2-17)32(30,31)27-21-10-15-7-16(11-21)9-20(8-15,13-21)26-12-19(29)28-6-5-22(24,25)14-28/h1-4,15-16,26-27H,5-14H2.
What are the key properties of N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide has a molecular weight of 471.55 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 11547338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).