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

C23H24ClN5O3S — CID 170636458

IUPAC[3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3CN(C(=O)N4CCC(c5cn[nH]n5)C4)C3)cc2)c(Cl)c1
InChIInChI=1S/C23H24ClN5O3S/c1-33(31,32)19-6-7-20(21(24)10-19)16-4-2-15(3-5-16)18-13-29(14-18)23(30)28-9-8-17(12-28)22-11-25-27-26-22/h2-7,10-11,17-18H,8-9,12-14H2,1H3,(H,25,26,27)
InChIKeyNWEGTJXTVQFNPB-UHFFFAOYSA-N
MW486.00 g/mol
LogP3.54
Rot. Bonds4

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

[3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636458) has the molecular formula C23H24ClN5O3S and a molecular weight of 486.00 g/mol. Its IUPAC name is [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID170636458
Molecular FormulaC23H24ClN5O3S
Molecular Weight486.00 g/mol
Exact Mass485.13
IUPAC Name[3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(C3CN(C(=O)N4CCC(c5cn[nH]n5)C4)C3)cc2)c(Cl)c1
InChIInChI=1S/C23H24ClN5O3S/c1-33(31,32)19-6-7-20(21(24)10-19)16-4-2-15(3-5-16)18-13-29(14-18)23(30)28-9-8-17(12-28)22-11-25-27-26-22/h2-7,10-11,17-18H,8-9,12-14H2,1H3,(H,25,26,27)
InChIKeyNWEGTJXTVQFNPB-UHFFFAOYSA-N
XLogP3.54
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 170636458) is [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2ccc(C3CN(C(=O)N4CCC(c5cn[nH]n5)C4)C3)cc2)c(Cl)c1.
What is the InChIKey of [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NWEGTJXTVQFNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S/c1-33(31,32)19-6-7-20(21(24)10-19)16-4-2-15(3-5-16)18-13-29(14-18)23(30)28-9-8-17(12-28)22-11-25-27-26-22/h2-7,10-11,17-18H,8-9,12-14H2,1H3,(H,25,26,27).
What are the key properties of [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 486.00 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).