N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide

C25H31F3N4O3S — CID 123752639

IUPACN-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2)N1CCCC1C1C=N1
InChIInChI=1S/C25H31F3N4O3S/c26-25(27,28)18-3-5-19(6-4-18)36(34,35)31-24-11-16-8-17(12-24)10-23(9-16,15-24)30-14-22(33)32-7-1-2-21(32)20-13-29-20/h3-6,13,16-17,20-21,30-31H,1-2,7-12,14-15H2
InChIKeyRDWPEIIZFLNHOM-UHFFFAOYSA-N
MW524.61 g/mol
LogP3.11
Rot. Bonds7

About N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 123752639) has the molecular formula C25H31F3N4O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID123752639
Molecular FormulaC25H31F3N4O3S
Molecular Weight524.61 g/mol
Exact Mass524.21
IUPAC NameN-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2)N1CCCC1C1C=N1
InChIInChI=1S/C25H31F3N4O3S/c26-25(27,28)18-3-5-19(6-4-18)36(34,35)31-24-11-16-8-17(12-24)10-23(9-16,15-24)30-14-22(33)32-7-1-2-21(32)20-13-29-20/h3-6,13,16-17,20-21,30-31H,1-2,7-12,14-15H2
InChIKeyRDWPEIIZFLNHOM-UHFFFAOYSA-N
XLogP3.11
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 163651152
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
CID 54673343
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]pyridine-3-sulfonamide
CID 70829549
3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide
CID 54673519
(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide
CID 140529304
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 73022158
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
N-[3-[[2-[(2S)-2-aminopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]ethanesulfonamide
CID 70829805
lithium (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 71752940
N-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-4-(trifluoromethyl)benzenesulfonamide
CID 134204247
4-cyano-N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-bicyclo[2.2.2]octanyl]benzenesulfonamide
CID 11626376

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide (CID 123752639) is N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(CNC12CC3CC(C1)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)(C3)C2)N1CCCC1C1C=N1.
What is the InChIKey of N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RDWPEIIZFLNHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3S/c26-25(27,28)18-3-5-19(6-4-18)36(34,35)31-24-11-16-8-17(12-24)10-23(9-16,15-24)30-14-22(33)32-7-1-2-21(32)20-13-29-20/h3-6,13,16-17,20-21,30-31H,1-2,7-12,14-15H2.
What are the key properties of N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 524.61 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123752639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).