2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile

C18H20N6O3S — CID 175974853

IUPAC2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)cc1
InChIInChI=1S/C18H20N6O3S/c19-6-8-28(26,27)16-3-1-13(2-4-16)15-11-24(12-15)18(25)23-7-5-14(10-23)17-9-20-22-21-17/h1-4,9,14-15H,5,7-8,10-12H2,(H,20,21,22)/t14-/m0/s1
InChIKeyCXBRWTLIUGUFCE-AWEZNQCLSA-N
MW400.46 g/mol
LogP1.11
Rot. Bonds4

About 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile

2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile (PubChem CID 175974853) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile
PubChem CID175974853
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)cc1
InChIInChI=1S/C18H20N6O3S/c19-6-8-28(26,27)16-3-1-13(2-4-16)15-11-24(12-15)18(25)23-7-5-14(10-23)17-9-20-22-21-17/h1-4,9,14-15H,5,7-8,10-12H2,(H,20,21,22)/t14-/m0/s1
InChIKeyCXBRWTLIUGUFCE-AWEZNQCLSA-N
XLogP1.11
TPSA123.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[[3-fluoro-5-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636307
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[3-[4-(trifluoromethylsulfonyl)phenyl]azetidin-1-yl]methanone
CID 170636484
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175974871
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975339
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975341
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[3-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975398
[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[6-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 175975399
[6-[[2-fluoro-4-(trifluoromethylsulfonimidoyl)phenyl]methyl]-2-azaspiro[3.3]heptan-2-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 176889914
[3-[2-chloro-4-(2-methylpropylsulfonyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636244
[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636258
[3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636458
[3-(4-tert-butylsulfonyl-2-chlorophenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175974827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile?
The IUPAC name of 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile (CID 175974853) is 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile?
The canonical SMILES for 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile is N#CCS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)cc1.
What is the InChIKey of 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile?
The InChIKey is CXBRWTLIUGUFCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6O3S/c19-6-8-28(26,27)16-3-1-13(2-4-16)15-11-24(12-15)18(25)23-7-5-14(10-23)17-9-20-22-21-17/h1-4,9,14-15H,5,7-8,10-12H2,(H,20,21,22)/t14-/m0/s1.
What are the key properties of 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile?
2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile has a molecular weight of 400.46 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(3S)-3-(2H-triazol-4-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]sulfonylacetonitrile is sourced from PubChem (CID 175974853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).