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

C22H23ClN6O2S — CID 170636496

IUPAC[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CCC(n4cnnn4)C3)C2)cc1
InChIInChI=1S/C22H23ClN6O2S/c1-32(31)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
InChIKeySKFAKVBHGKAVAR-UHFFFAOYSA-N
MW470.99 g/mol
LogP3.20
Rot. Bonds4

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

[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636496) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID170636496
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC Name[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CCC(n4cnnn4)C3)C2)cc1
InChIInChI=1S/C22H23ClN6O2S/c1-32(31)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
InChIKeySKFAKVBHGKAVAR-UHFFFAOYSA-N
XLogP3.20
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-[(3S)-3-(tetrazol-1-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 175975040
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 175975147
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
(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-(aminomethyl)piperidin-1-yl]-[3-(4-chlorophenyl)azetidin-1-yl]methanone
CID 20744184
(5-chloro-2-methoxyphenyl)-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877296
(1S,4R,5R)-2-[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidine-1-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxamide
CID 175975065
1-[1-[5-chloro-2-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid;hydrochloride
CID 163396839
1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 70729161
[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(5-fluoro-3-pyridinyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084163
4-chloro-2-(4-cyclobutylphenyl)benzoic acid
CID 107989871
(4aR)-6-[3-[4-(2-chlorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517966

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone (CID 170636496) is [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone is CS(=O)c1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CCC(n4cnnn4)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SKFAKVBHGKAVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-32(31)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.
What are the key properties of [3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone?
[3-[4-(4-chloro-2-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 470.99 g/mol, XLogP of 3.20, 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-methylsulfinylphenyl)phenyl]azetidin-1-yl]-[3-(tetrazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).