(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile

C19H19NO4S — CID 25185527

IUPAC(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile
SMILESCOc1ccc(S(=O)(=O)[C@](C#N)(CCC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO4S/c1-15(21)12-13-19(14-20,16-6-4-3-5-7-16)25(22,23)18-10-8-17(24-2)9-11-18/h3-11H,12-13H2,1-2H3/t19-/m0/s1
InChIKeyHKRDOTFAIIWODD-IBGZPJMESA-N
MW357.43 g/mol
LogP3.26
Rot. Bonds7

About (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile

(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile (PubChem CID 25185527) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile
PubChem CID25185527
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile
SMILESCOc1ccc(S(=O)(=O)[C@](C#N)(CCC(C)=O)c2ccccc2)cc1
InChIInChI=1S/C19H19NO4S/c1-15(21)12-13-19(14-20,16-6-4-3-5-7-16)25(22,23)18-10-8-17(24-2)9-11-18/h3-11H,12-13H2,1-2H3/t19-/m0/s1
InChIKeyHKRDOTFAIIWODD-IBGZPJMESA-N
XLogP3.26
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5-oxo-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonyldecanenitrile
CID 25185804
2-hydroxy-5-oxo-2-phenylhexanenitrile
CID 162400071
1-hydroxy-1-(4-methoxyphenyl)-1-phenylpropan-2-one
CID 141100176
2-(4-methoxyphenyl)-2-phenylpropanenitrile
CID 175950796
trityl 4-methoxybenzenesulfonate
CID 139948091
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methylpropanoate
CID 58198436
5-(dimethylamino)-5-phenylhexan-2-one
CID 140945265
anisole;butan-2-one
CID 67379528
(E,2R)-2-(4-methoxyphenyl)sulfonyl-2-methyl-5-phenylpent-3-enoic acid
CID 124673623
ethyl 2-(4-methoxyphenyl)sulfonyl-2-methyl-3-phenylpropanoate
CID 10948439
(2R)-2-(4-methoxyphenyl)-3-methyl-2-phenylbutanenitrile
CID 134956914
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile?
The IUPAC name of (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile (CID 25185527) is (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile.
What is the SMILES notation for (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile?
The canonical SMILES for (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile is COc1ccc(S(=O)(=O)[C@](C#N)(CCC(C)=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile?
The InChIKey is HKRDOTFAIIWODD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO4S/c1-15(21)12-13-19(14-20,16-6-4-3-5-7-16)25(22,23)18-10-8-17(24-2)9-11-18/h3-11H,12-13H2,1-2H3/t19-/m0/s1.
What are the key properties of (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile?
(2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile has a molecular weight of 357.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxyphenyl)sulfonyl-5-oxo-2-phenylhexanenitrile is sourced from PubChem (CID 25185527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).