4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile

C13H15ClN2O3S — CID 80703873

IUPAC4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C13H15ClN2O3S/c1-9(2)13(17)7-16(8-13)20(18,19)12-5-10(6-15)3-4-11(12)14/h3-5,9,17H,7-8H2,1-2H3
InChIKeyUDUIVLKUKOUXAF-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.60
Rot. Bonds3

About 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile

4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile (PubChem CID 80703873) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile
PubChem CID80703873
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C13H15ClN2O3S/c1-9(2)13(17)7-16(8-13)20(18,19)12-5-10(6-15)3-4-11(12)14/h3-5,9,17H,7-8H2,1-2H3
InChIKeyUDUIVLKUKOUXAF-UHFFFAOYSA-N
XLogP1.60
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324052
4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
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1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
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2-chloro-5-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
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4-chloro-3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzonitrile
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3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
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3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
CID 102680913
2-chloro-5-cyano-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 80704617

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile (CID 80703873) is 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile is CC(C)C1(O)CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile?
The InChIKey is UDUIVLKUKOUXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-9(2)13(17)7-16(8-13)20(18,19)12-5-10(6-15)3-4-11(12)14/h3-5,9,17H,7-8H2,1-2H3.
What are the key properties of 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile?
4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile has a molecular weight of 314.79 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 80703873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).