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

C24H31FN4O3S — CID 11590992

IUPACN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C12CC3CC(CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN4O3S/c1-28(33(31,32)21-6-4-19(25)5-7-21)24-12-17-9-18(13-24)11-23(10-17,16-24)27-15-22(30)29-8-2-3-20(29)14-26/h4-7,17-18,20,27H,2-3,8-13,15-16H2,1H3/t17?,18?,20-,23?,24?/m0/s1
InChIKeyADYPVJLWKKCISE-CLAYLUEFSA-N
MW474.60 g/mol
LogP2.64
Rot. Bonds6

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

N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 11590992) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID11590992
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(C12CC3CC(CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN4O3S/c1-28(33(31,32)21-6-4-19(25)5-7-21)24-12-17-9-18(13-24)11-23(10-17,16-24)27-15-22(30)29-8-2-3-20(29)14-26/h4-7,17-18,20,27H,2-3,8-13,15-16H2,1H3/t17?,18?,20-,23?,24?/m0/s1
InChIKeyADYPVJLWKKCISE-CLAYLUEFSA-N
XLogP2.64
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
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-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide (CID 11590992) is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide is CN(C12CC3CC(CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is ADYPVJLWKKCISE-CLAYLUEFSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-28(33(31,32)21-6-4-19(25)5-7-21)24-12-17-9-18(13-24)11-23(10-17,16-24)27-15-22(30)29-8-2-3-20(29)14-26/h4-7,17-18,20,27H,2-3,8-13,15-16H2,1H3/t17?,18?,20-,23?,24?/m0/s1.
What are the key properties of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 474.60 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 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-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 11590992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).