3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide

C15H20N2O3S — CID 71646874

IUPAC3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
SMILESCN(C)S(=O)(=O)C1CCOCC1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3S/c1-17(2)21(18,19)15-7-8-20-11-14(15)9-12-3-5-13(10-16)6-4-12/h3-6,14-15H,7-9,11H2,1-2H3
InChIKeyAQQOXGHXSVMYSB-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.40
Rot. Bonds4

About 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide

3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide (PubChem CID 71646874) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
PubChem CID71646874
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
SMILESCN(C)S(=O)(=O)C1CCOCC1Cc1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3S/c1-17(2)21(18,19)15-7-8-20-11-14(15)9-12-3-5-13(10-16)6-4-12/h3-6,14-15H,7-9,11H2,1-2H3
InChIKeyAQQOXGHXSVMYSB-UHFFFAOYSA-N
XLogP1.40
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-3-[(4-chlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166760
(3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175159
(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175161
(3R,4R)-3-[(3-fluorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166777
4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile
CID 97168908
4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile
CID 97169893
4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile
CID 97167867
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166740
3-[(2,4-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 71646877
(3S,4R)-3-[(4-chlorophenyl)methyl]oxane-4-sulfonyl chloride
CID 98087195
1-(4-cyanophenyl)-N-methyl-N-(oxan-3-ylmethyl)methanesulfonamide
CID 63707699
(3S,4R)-3-[(4-fluorophenyl)methyl]oxane-4-sulfonyl chloride
CID 98088993

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The IUPAC name of 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide (CID 71646874) is 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide.
What is the SMILES notation for 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The canonical SMILES for 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide is CN(C)S(=O)(=O)C1CCOCC1Cc1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
The InChIKey is AQQOXGHXSVMYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-17(2)21(18,19)15-7-8-20-11-14(15)9-12-3-5-13(10-16)6-4-12/h3-6,14-15H,7-9,11H2,1-2H3.
What are the key properties of 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide?
3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide has a molecular weight of 308.40 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide is sourced from PubChem (CID 71646874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).