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

C24H30F2N4O3S — CID 11952720

IUPACN-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(CNS(=O)(=O)c4ccc(F)cc4)(C3)C1)C2
InChIInChI=1S/C24H30F2N4O3S/c25-18-1-3-21(4-2-18)34(32,33)29-15-23-7-16-5-17(8-23)10-24(9-16,14-23)28-12-22(31)30-13-19(26)6-20(30)11-27/h1-4,16-17,19-20,28-29H,5-10,12-15H2/t16?,17?,19-,20-,23?,24?/m0/s1
InChIKeyNIQCASZVBGRVIM-QDTJNPGBSA-N
MW492.59 g/mol
LogP2.50
Rot. Bonds7

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

N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 11952720) has the molecular formula C24H30F2N4O3S and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID11952720
Molecular FormulaC24H30F2N4O3S
Molecular Weight492.59 g/mol
Exact Mass492.20
IUPAC NameN-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(CNS(=O)(=O)c4ccc(F)cc4)(C3)C1)C2
InChIInChI=1S/C24H30F2N4O3S/c25-18-1-3-21(4-2-18)34(32,33)29-15-23-7-16-5-17(8-23)10-24(9-16,14-23)28-12-22(31)30-13-19(26)6-20(30)11-27/h1-4,16-17,19-20,28-29H,5-10,12-15H2/t16?,17?,19-,20-,23?,24?/m0/s1
InChIKeyNIQCASZVBGRVIM-QDTJNPGBSA-N
XLogP2.50
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 52.50
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]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide (CID 11952720) is N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(CNS(=O)(=O)c4ccc(F)cc4)(C3)C1)C2.
What is the InChIKey of N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is NIQCASZVBGRVIM-QDTJNPGBSA-N. The full InChI is InChI=1S/C24H30F2N4O3S/c25-18-1-3-21(4-2-18)34(32,33)29-15-23-7-16-5-17(8-23)10-24(9-16,14-23)28-12-22(31)30-13-19(26)6-20(30)11-27/h1-4,16-17,19-20,28-29H,5-10,12-15H2/t16?,17?,19-,20-,23?,24?/m0/s1.
What are the key properties of N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide?
N-[[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 492.59 g/mol, XLogP of 2.50, 7 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]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 11952720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).