N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide

C23H29FN4O3S — CID 11597801

IUPACN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C23H29FN4O3S/c24-18-3-5-20(6-4-18)32(30,31)27-23-11-16-8-17(12-23)10-22(9-16,15-23)26-14-21(29)28-7-1-2-19(28)13-25/h3-6,16-17,19,26-27H,1-2,7-12,14-15H2/t16?,17?,19-,22?,23?/m0/s1
InChIKeyUWROFRYCDGGNDT-XBOAWAOKSA-N
MW460.58 g/mol
LogP2.30
Rot. Bonds6

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

N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide (PubChem CID 11597801) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
PubChem CID11597801
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(F)cc1)(C3)C2
InChIInChI=1S/C23H29FN4O3S/c24-18-3-5-20(6-4-18)32(30,31)27-23-11-16-8-17(12-23)10-22(9-16,15-23)26-14-21(29)28-7-1-2-19(28)13-25/h3-6,16-17,19,26-27H,1-2,7-12,14-15H2/t16?,17?,19-,22?,23?/m0/s1
InChIKeyUWROFRYCDGGNDT-XBOAWAOKSA-N
XLogP2.30
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide (CID 11597801) is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide is N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(F)cc1)(C3)C2.
What is the InChIKey of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
The InChIKey is UWROFRYCDGGNDT-XBOAWAOKSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c24-18-3-5-20(6-4-18)32(30,31)27-23-11-16-8-17(12-23)10-22(9-16,15-23)26-14-21(29)28-7-1-2-19(28)13-25/h3-6,16-17,19,26-27H,1-2,7-12,14-15H2/t16?,17?,19-,22?,23?/m0/s1.
What are the key properties of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide?
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide has a molecular weight of 460.58 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 11597801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).