[3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C19H24ClN5O3S — CID 175974860

IUPAC[3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCCCS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1
InChIInChI=1S/C19H24ClN5O3S/c1-2-7-29(27,28)15-3-4-16(17(20)8-15)14-11-25(12-14)19(26)24-6-5-13(10-24)18-9-21-23-22-18/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyJLERCHCEZULFOX-ZDUSSCGKSA-N
MW437.95 g/mol
LogP2.65
Rot. Bonds5

About [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

[3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974860) has the molecular formula C19H24ClN5O3S and a molecular weight of 437.95 g/mol. Its IUPAC name is [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175974860
Molecular FormulaC19H24ClN5O3S
Molecular Weight437.95 g/mol
Exact Mass437.13
IUPAC Name[3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCCCS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1
InChIInChI=1S/C19H24ClN5O3S/c1-2-7-29(27,28)15-3-4-16(17(20)8-15)14-11-25(12-14)19(26)24-6-5-13(10-24)18-9-21-23-22-18/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,21,22,23)/t13-/m0/s1
InChIKeyJLERCHCEZULFOX-ZDUSSCGKSA-N
XLogP2.65
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974860) is [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is CCCS(=O)(=O)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)c(Cl)c1.
What is the InChIKey of [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JLERCHCEZULFOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24ClN5O3S/c1-2-7-29(27,28)15-3-4-16(17(20)8-15)14-11-25(12-14)19(26)24-6-5-13(10-24)18-9-21-23-22-18/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 437.95 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-propylsulfonylphenyl)azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).