N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide

C18H27FN4O3S — CID 11952719

IUPACN-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
SMILESCS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C18H27FN4O3S/c1-27(25,26)22-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(24)23-10-14(19)3-15(23)8-20/h12-15,21-22H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1
InChIKeyJGEDXIRLPGJXBD-AFBDPTKZSA-N
MW398.50 g/mol
LogP0.68
Rot. Bonds5

About N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide

N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide (PubChem CID 11952719) has the molecular formula C18H27FN4O3S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
PubChem CID11952719
Molecular FormulaC18H27FN4O3S
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC NameN-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
SMILESCS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2
InChIInChI=1S/C18H27FN4O3S/c1-27(25,26)22-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(24)23-10-14(19)3-15(23)8-20/h12-15,21-22H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1
InChIKeyJGEDXIRLPGJXBD-AFBDPTKZSA-N
XLogP0.68
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.68
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,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
The IUPAC name of N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide (CID 11952719) is N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
The canonical SMILES for N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide is CS(=O)(=O)NC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2.
What is the InChIKey of N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
The InChIKey is JGEDXIRLPGJXBD-AFBDPTKZSA-N. The full InChI is InChI=1S/C18H27FN4O3S/c1-27(25,26)22-18-6-12-2-13(7-18)5-17(4-12,11-18)21-9-16(24)23-10-14(19)3-15(23)8-20/h12-15,21-22H,2-7,9-11H2,1H3/t12?,13?,14-,15-,17?,18?/m0/s1.
What are the key properties of N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide?
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide has a molecular weight of 398.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide is sourced from PubChem (CID 11952719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).