[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C22H23N5O3S — CID 91624955

IUPAC[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C22H23N5O3S/c28-22(18-8-10-20(11-9-18)31(29,30)26-12-4-5-13-26)25-14-19(15-25)27-16-21(23-24-27)17-6-2-1-3-7-17/h1-3,6-11,16,19H,4-5,12-15H2
InChIKeyRMDWPYRKGXDDPJ-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.43
Rot. Bonds5

About [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 91624955) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID91624955
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C22H23N5O3S/c28-22(18-8-10-20(11-9-18)31(29,30)26-12-4-5-13-26)25-14-19(15-25)27-16-21(23-24-27)17-6-2-1-3-7-17/h1-3,6-11,16,19H,4-5,12-15H2
InChIKeyRMDWPYRKGXDDPJ-UHFFFAOYSA-N
XLogP2.43
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-sulfamoylbenzamide
CID 53377643
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide
CID 53377752
4-(dimethylsulfamoyl)-N-[4-(5-phenyltriazol-1-yl)phenyl]benzamide
CID 4172772
N-benzyl-4-(phenylsulfamoyl)-N-[[1-(pyridin-4-ylmethyl)triazol-4-yl]methyl]benzamide
CID 168279052
N-benzyl-N-[(1-benzyltriazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 168280187
N-benzyl-N-[2-(1-benzyltriazol-4-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 168292807
N-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-4-(piperidine-1-sulfonyl)benzamide
CID 5109873
(2S,4S)-1-[(2S)-2-benzamido-2-cyclohexyl-acetyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
CID 122184335
4-sulfamoyl-N-[[1-(4-sulfamoylphenyl)triazol-4-yl]methyl]benzamide
CID 44439120
(o-fluorophenyl)[(S)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-pyrrolidinyl]methanone
CID 99986437
2-(m-fluorophenylsulfonylamino)-1-[(S)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-pyrrolidinyl]-1-ethanone
CID 99986610

Frequently Asked Questions

What is the IUPAC name of [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 91624955) is [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is RMDWPYRKGXDDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-22(18-8-10-20(11-9-18)31(29,30)26-12-4-5-13-26)25-14-19(15-25)27-16-21(23-24-27)17-6-2-1-3-7-17/h1-3,6-11,16,19H,4-5,12-15H2.
What are the key properties of [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 437.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 91624955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).