4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile

C12H13ClN2O3S — CID 103533540

IUPAC4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCOC1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C12H13ClN2O3S/c1-18-10-4-5-15(8-10)19(16,17)12-6-9(7-14)2-3-11(12)13/h2-3,6,10H,4-5,8H2,1H3
InChIKeyWVOJPMJAVVQSKH-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.62
Rot. Bonds3

About 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile

4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 103533540) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID103533540
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
SMILESCOC1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1
InChIInChI=1S/C12H13ClN2O3S/c1-18-10-4-5-15(8-10)19(16,17)12-6-9(7-14)2-3-11(12)13/h2-3,6,10H,4-5,8H2,1H3
InChIKeyWVOJPMJAVVQSKH-UHFFFAOYSA-N
XLogP1.62
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-methyl-3-[(3S)-3-[(2-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
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4-chloro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzonitrile
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[4-chloro-3-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanol
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3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-4-chlorobenzonitrile
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1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
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4-chloro-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzonitrile
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3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
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4-chloro-3-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzonitrile
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4-chloro-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile (CID 103533540) is 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile is COC1CCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is WVOJPMJAVVQSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-18-10-4-5-15(8-10)19(16,17)12-6-9(7-14)2-3-11(12)13/h2-3,6,10H,4-5,8H2,1H3.
What are the key properties of 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile?
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 300.77 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 103533540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).