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

C24H32N4O5S2 — CID 11526482

IUPACN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)cc1
InChIInChI=1S/C24H32N4O5S2/c1-34(30,31)20-4-6-21(7-5-20)35(32,33)27-24-12-17-9-18(13-24)11-23(10-17,16-24)26-15-22(29)28-8-2-3-19(28)14-25/h4-7,17-19,26-27H,2-3,8-13,15-16H2,1H3/t17?,18?,19-,23?,24?/m0/s1
InChIKeyWRKVQBMTVAYWJB-QPKZYYTISA-N
MW520.68 g/mol
LogP1.56
Rot. Bonds7

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

N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 11526482) has the molecular formula C24H32N4O5S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID11526482
Molecular FormulaC24H32N4O5S2
Molecular Weight520.68 g/mol
Exact Mass520.18
IUPAC NameN-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)cc1
InChIInChI=1S/C24H32N4O5S2/c1-34(30,31)20-4-6-21(7-5-20)35(32,33)27-24-12-17-9-18(13-24)11-23(10-17,16-24)26-15-22(29)28-8-2-3-19(28)14-25/h4-7,17-19,26-27H,2-3,8-13,15-16H2,1H3/t17?,18?,19-,23?,24?/m0/s1
InChIKeyWRKVQBMTVAYWJB-QPKZYYTISA-N
XLogP1.56
TPSA136.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide (CID 11526482) is N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccc(S(=O)(=O)NC23CC4CC(CC(NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)cc1.
What is the InChIKey of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is WRKVQBMTVAYWJB-QPKZYYTISA-N. The full InChI is InChI=1S/C24H32N4O5S2/c1-34(30,31)20-4-6-21(7-5-20)35(32,33)27-24-12-17-9-18(13-24)11-23(10-17,16-24)26-15-22(29)28-8-2-3-19(28)14-25/h4-7,17-19,26-27H,2-3,8-13,15-16H2,1H3/t17?,18?,19-,23?,24?/m0/s1.
What are the key properties of N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide?
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 520.68 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 11526482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).