3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide

C24H29N5O3S — CID 54673519

IUPAC3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCC[C@@H]5C#N)(C4)C2)C3)c1
InChIInChI=1S/C24H29N5O3S/c25-13-17-3-1-5-21(8-17)33(31,32)28-24-11-18-7-19(12-24)10-23(9-18,16-24)27-15-22(30)29-6-2-4-20(29)14-26/h1,3,5,8,18-20,27-28H,2,4,6-7,9-12,15-16H2/t18?,19?,20-,23?,24?/m1/s1
InChIKeyJTGDNBVYMKDLJV-CBPALKRCSA-N
MW467.60 g/mol
LogP2.03
Rot. Bonds6

About 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide

3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide (PubChem CID 54673519) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide
PubChem CID54673519
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCC[C@@H]5C#N)(C4)C2)C3)c1
InChIInChI=1S/C24H29N5O3S/c25-13-17-3-1-5-21(8-17)33(31,32)28-24-11-18-7-19(12-24)10-23(9-18,16-24)27-15-22(30)29-6-2-4-20(29)14-26/h1,3,5,8,18-20,27-28H,2,4,6-7,9-12,15-16H2/t18?,19?,20-,23?,24?/m1/s1
InChIKeyJTGDNBVYMKDLJV-CBPALKRCSA-N
XLogP2.03
TPSA126.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]pyridine-3-sulfonamide
CID 70829549
N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
CID 54673343
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide
CID 11626376
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 73022158
(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87450478
N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 163651152
(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide
CID 140529304
(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 174235978

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide (CID 54673519) is 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCC[C@@H]5C#N)(C4)C2)C3)c1.
What is the InChIKey of 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide?
The InChIKey is JTGDNBVYMKDLJV-CBPALKRCSA-N. The full InChI is InChI=1S/C24H29N5O3S/c25-13-17-3-1-5-21(8-17)33(31,32)28-24-11-18-7-19(12-24)10-23(9-18,16-24)27-15-22(30)29-6-2-4-20(29)14-26/h1,3,5,8,18-20,27-28H,2,4,6-7,9-12,15-16H2/t18?,19?,20-,23?,24?/m1/s1.
What are the key properties of 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide?
3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide has a molecular weight of 467.60 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide is sourced from PubChem (CID 54673519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).