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

C22H23ClN6O3S — CID 175974803

IUPAC[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](n4cnnn4)C3)C2)cc1
InChIInChI=1S/C22H23ClN6O3S/c1-33(31,32)21-10-18(23)6-7-20(21)16-4-2-15(3-5-16)17-11-28(12-17)22(30)27-9-8-19(13-27)29-14-24-25-26-29/h2-7,10,14,17,19H,8-9,11-13H2,1H3/t19-/m0/s1
InChIKeyGLIDMOOLTYNYQF-IBGZPJMESA-N
MW486.99 g/mol
LogP2.86
Rot. Bonds4

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

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 175974803) has the molecular formula C22H23ClN6O3S and a molecular weight of 486.99 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID175974803
Molecular FormulaC22H23ClN6O3S
Molecular Weight486.99 g/mol
Exact Mass486.12
IUPAC Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](n4cnnn4)C3)C2)cc1
InChIInChI=1S/C22H23ClN6O3S/c1-33(31,32)21-10-18(23)6-7-20(21)16-4-2-15(3-5-16)17-11-28(12-17)22(30)27-9-8-19(13-27)29-14-24-25-26-29/h2-7,10,14,17,19H,8-9,11-13H2,1H3/t19-/m0/s1
InChIKeyGLIDMOOLTYNYQF-IBGZPJMESA-N
XLogP2.86
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone (CID 175974803) is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](n4cnnn4)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is GLIDMOOLTYNYQF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClN6O3S/c1-33(31,32)21-10-18(23)6-7-20(21)16-4-2-15(3-5-16)17-11-28(12-17)22(30)27-9-8-19(13-27)29-14-24-25-26-29/h2-7,10,14,17,19H,8-9,11-13H2,1H3/t19-/m0/s1.
What are the key properties of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 486.99 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175974803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).