2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile

C12H13ClN2O2S2 — CID 112692419

IUPAC2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1CSCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S2/c1-9-8-18-5-4-15(9)19(16,17)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,8H2,1H3
InChIKeyNJIMUCBMSBIDSC-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.34
Rot. Bonds2

About 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile

2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 112692419) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile
PubChem CID112692419
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Name2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1CSCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S2/c1-9-8-18-5-4-15(9)19(16,17)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,8H2,1H3
InChIKeyNJIMUCBMSBIDSC-UHFFFAOYSA-N
XLogP2.34
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S,9aS)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 98847339
4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 97214448
5-(3-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbonitrile
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3-chloro-N-methyl-5-(3-methylthiomorpholin-4-yl)sulfonylpyridin-2-amine
CID 64600747
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
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2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 115642626
2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 47304224
2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581
2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 115619694
2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 128975094
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 112689420

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile (CID 112692419) is 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile is CC1CSCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is NJIMUCBMSBIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-9-8-18-5-4-15(9)19(16,17)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,8H2,1H3.
What are the key properties of 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile?
2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile has a molecular weight of 316.84 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 112692419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).