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

C22H23N5O3S — CID 175974868

IUPAC[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C22H23N5O3S/c28-22(26-11-10-17(13-26)21-12-23-25-24-21)27-14-18(15-27)16-6-8-20(9-7-16)31(29,30)19-4-2-1-3-5-19/h1-9,12,17-18H,10-11,13-15H2,(H,23,24,25)/t17-/m0/s1
InChIKeyCEISXQXZCJEUQA-KRWDZBQOSA-N
MW437.53 g/mol
LogP2.65
Rot. Bonds4

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

[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974868) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175974868
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C22H23N5O3S/c28-22(26-11-10-17(13-26)21-12-23-25-24-21)27-14-18(15-27)16-6-8-20(9-7-16)31(29,30)19-4-2-1-3-5-19/h1-9,12,17-18H,10-11,13-15H2,(H,23,24,25)/t17-/m0/s1
InChIKeyCEISXQXZCJEUQA-KRWDZBQOSA-N
XLogP2.65
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
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-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175974868) is [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(c2ccc(S(=O)(=O)c3ccccc3)cc2)C1)N1CC[C@H](c2cn[nH]n2)C1.
What is the InChIKey of [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is CEISXQXZCJEUQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O3S/c28-22(26-11-10-17(13-26)21-12-23-25-24-21)27-14-18(15-27)16-6-8-20(9-7-16)31(29,30)19-4-2-1-3-5-19/h1-9,12,17-18H,10-11,13-15H2,(H,23,24,25)/t17-/m0/s1.
What are the key properties of [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 437.53 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(benzenesulfonyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).