2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile

C13H15ClN2O3S — CID 47304224

IUPAC2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C(C)CO1
InChIInChI=1S/C13H15ClN2O3S/c1-9-8-19-10(2)7-16(9)20(17,18)12-3-4-13(14)11(5-12)6-15/h3-5,9-10H,7-8H2,1-2H3
InChIKeyVIQYYHWTFAEEQW-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.01
Rot. Bonds2

About 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile

2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile (PubChem CID 47304224) has the molecular formula C13H15ClN2O3S and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile
PubChem CID47304224
Molecular FormulaC13H15ClN2O3S
Molecular Weight314.79 g/mol
Exact Mass314.05
IUPAC Name2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C(C)CO1
InChIInChI=1S/C13H15ClN2O3S/c1-9-8-19-10(2)7-16(9)20(17,18)12-3-4-13(14)11(5-12)6-15/h3-5,9-10H,7-8H2,1-2H3
InChIKeyVIQYYHWTFAEEQW-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

4-(4-chloro-3-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 43544676
3-[(2R,5S)-2,5-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 35406577
(2R,5R)-4-(3-chloro-4-methoxyphenyl)sulfonyl-2,5-dimethylmorpholine
CID 51943139
(2S,5R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2,5-dimethylmorpholine
CID 51682945
4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43421867
3-(2,5-dimethylmorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791367
4-(2-chlorophenyl)sulfonyl-2,5-dimethylmorpholine
CID 46596057
4-(3,4-dichlorophenyl)sulfonyl-5-methyl-2-phenylmorpholine
CID 110369392
2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile
CID 112692419
2,5-dimethyl-4-[4-(tetrazol-1-yl)phenyl]sulfonylmorpholine
CID 49239732
2-[4-(2,5-dimethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43544549
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The IUPAC name of 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile (CID 47304224) is 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile is CC1CN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C(C)CO1.
What is the InChIKey of 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
The InChIKey is VIQYYHWTFAEEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3S/c1-9-8-19-10(2)7-16(9)20(17,18)12-3-4-13(14)11(5-12)6-15/h3-5,9-10H,7-8H2,1-2H3.
What are the key properties of 2-chloro-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile?
2-chloro-5-(2,5-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-5-(2,5-dimethylmorpholin-4-yl)sulfonylbenzonitrile is sourced from PubChem (CID 47304224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).