1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

C18H21N5O3S — CID 91630029

IUPAC1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)/C=C/c3ccccc3)C2)nn1
InChIInChI=1S/C18H21N5O3S/c24-18-7-4-9-21(18)11-16-12-23(20-19-16)17-13-22(14-17)27(25,26)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10,12,17H,4,7,9,11,13-14H2/b10-8+
InChIKeyUKTLUMFYIZIJHV-CSKARUKUSA-N
MW387.47 g/mol
LogP1.26
Rot. Bonds6

About 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one

1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (PubChem CID 91630029) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
PubChem CID91630029
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cn(C2CN(S(=O)(=O)/C=C/c3ccccc3)C2)nn1
InChIInChI=1S/C18H21N5O3S/c24-18-7-4-9-21(18)11-16-12-23(20-19-16)17-13-22(14-17)27(25,26)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10,12,17H,4,7,9,11,13-14H2/b10-8+
InChIKeyUKTLUMFYIZIJHV-CSKARUKUSA-N
XLogP1.26
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
CID 46902632
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 46902637
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
CID 46902642
4-(2,5-Dihydropyrrol-1-yl)-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 53300566
N,N-dimethyl-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-1,2-thiazolidin-4-amine
CID 53301295
N-ethyl-2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
CID 53301306
2-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-N-methyl-1,1-dioxo-N-propyl-1,2-thiazolidin-4-amine
CID 53301318
2-[(1-Benzyltriazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 53301339
3-fluoro-N-(2-oxo-2-(3-(4-((2-oxopyrrolidin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethyl)benzenesulfonamide
CID 91630002
1-((1-(1-((2-(trifluoromethyl)phenyl)sulfonyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 91630039
2-[(1-benzyltriazol-4-yl)methyl]-N-ethyl-N-methyl-1,1-dioxo-1,2-thiazolidin-4-amine
CID 53301304
N-methyl-2-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-1,1-dioxo-N-propyl-1,2-thiazolidin-4-amine
CID 53301319

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one (CID 91630029) is 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cn(C2CN(S(=O)(=O)/C=C/c3ccccc3)C2)nn1.
What is the InChIKey of 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is UKTLUMFYIZIJHV-CSKARUKUSA-N. The full InChI is InChI=1S/C18H21N5O3S/c24-18-7-4-9-21(18)11-16-12-23(20-19-16)17-13-22(14-17)27(25,26)10-8-15-5-2-1-3-6-15/h1-3,5-6,8,10,12,17H,4,7,9,11,13-14H2/b10-8+.
What are the key properties of 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 387.47 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-[(E)-2-phenylethenyl]sulfonylazetidin-3-yl]triazol-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 91630029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).