2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile

C13H15ClN2O3S — CID 115582140

IUPAC2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1
InChIInChI=1S/C13H15ClN2O3S/c1-13(2)9-16(5-6-19-13)20(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7H,5-6,9H2,1-2H3
InChIKeyRXHUECXAMPCBKE-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.01
Rot. Bonds2

About 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile

2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 115582140) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
PubChem CID115582140
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1(C)CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1
InChIInChI=1S/C13H15ClN2O3S/c1-13(2)9-16(5-6-19-13)20(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7H,5-6,9H2,1-2H3
InChIKeyRXHUECXAMPCBKE-UHFFFAOYSA-N
XLogP2.01
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 64607202
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3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-1H-pyridin-2-one
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5-(2,2-dimethylmorpholin-4-yl)sulfonyl-N,N,2-trimethylaniline
CID 71921344
2-chloro-4-(1,4-diazepan-1-ylsulfonyl)benzonitrile
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4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine
CID 43662638
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
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2-chloro-4-[3-(dimethylamino)piperidin-1-yl]sulfonylbenzonitrile
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CID 47206307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile (CID 115582140) is 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile is CC1(C)CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)CCO1.
What is the InChIKey of 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is RXHUECXAMPCBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-13(2)9-16(5-6-19-13)20(17,18)11-4-3-10(8-15)12(14)7-11/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile has a molecular weight of 314.79 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 115582140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).