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

C21H23ClN2O4S — CID 175975147

IUPAC[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](O)C3)C2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-29(27,28)20-10-17(22)6-7-19(20)15-4-2-14(3-5-15)16-11-24(12-16)21(26)23-9-8-18(25)13-23/h2-7,10,16,18,25H,8-9,11-13H2,1H3/t18-/m0/s1
InChIKeyQURLZZAGHZEWGY-SFHVURJKSA-N
MW434.95 g/mol
LogP3.00
Rot. Bonds3

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

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 175975147) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID175975147
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](O)C3)C2)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-29(27,28)20-10-17(22)6-7-19(20)15-4-2-14(3-5-15)16-11-24(12-16)21(26)23-9-8-18(25)13-23/h2-7,10,16,18,25H,8-9,11-13H2,1H3/t18-/m0/s1
InChIKeyQURLZZAGHZEWGY-SFHVURJKSA-N
XLogP3.00
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 175975065
[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
CID 170636496
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
(5-chloro-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918777
[4-(aminomethyl)piperidin-1-yl]-[3-(4-chlorophenyl)azetidin-1-yl]methanone
CID 20744184
(4-chloro-2-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 103781423
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645
4-chloro-2-(4-cyclobutylphenyl)benzoic acid
CID 107989871
(4-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029566

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 175975147) is [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is CS(=O)(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CC[C@H](O)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is QURLZZAGHZEWGY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-29(27,28)20-10-17(22)6-7-19(20)15-4-2-14(3-5-15)16-11-24(12-16)21(26)23-9-8-18(25)13-23/h2-7,10,16,18,25H,8-9,11-13H2,1H3/t18-/m0/s1.
What are the key properties of [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 434.95 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).