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

C23H24ClN5O3S — CID 175975101

IUPAC[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](n4nccn4)C3)C2)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-33(31,32)22-12-19(24)6-7-21(22)17-4-2-16(3-5-17)18-13-28(14-18)23(30)27-11-8-20(15-27)29-25-9-10-26-29/h2-7,9-10,12,18,20H,8,11,13-15H2,1H3/t20-/m0/s1
InChIKeyZTFNDIQVVSODJF-FQEVSTJZSA-N
MW486.00 g/mol
LogP3.47
Rot. Bonds4

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

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975101) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID175975101
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](n4nccn4)C3)C2)cc1
InChIInChI=1S/C23H24ClN5O3S/c1-33(31,32)22-12-19(24)6-7-21(22)17-4-2-16(3-5-17)18-13-28(14-18)23(30)27-11-8-20(15-27)29-25-9-10-26-29/h2-7,9-10,12,18,20H,8,11,13-15H2,1H3/t20-/m0/s1
InChIKeyZTFNDIQVVSODJF-FQEVSTJZSA-N
XLogP3.47
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (CID 175975101) is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](n4nccn4)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is ZTFNDIQVVSODJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-33(31,32)22-12-19(24)6-7-21(22)17-4-2-16(3-5-17)18-13-28(14-18)23(30)27-11-8-20(15-27)29-25-9-10-26-29/h2-7,9-10,12,18,20H,8,11,13-15H2,1H3/t20-/m0/s1.
What are the key properties of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 486.00 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).