4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile

C14H20N2O4S — CID 79671885

IUPAC4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
SMILESCOCC(O)CN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O4S/c1-16(10-13(17)11-20-2)7-8-21(18,19)14-5-3-12(9-15)4-6-14/h3-6,13,17H,7-8,10-11H2,1-2H3
InChIKeyMEMJWPHUCLIAMJ-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.27
Rot. Bonds8

About 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile

4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile (PubChem CID 79671885) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
PubChem CID79671885
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile
SMILESCOCC(O)CN(C)CCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O4S/c1-16(10-13(17)11-20-2)7-8-21(18,19)14-5-3-12(9-15)4-6-14/h3-6,13,17H,7-8,10-11H2,1-2H3
InChIKeyMEMJWPHUCLIAMJ-UHFFFAOYSA-N
XLogP0.27
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
CID 79671266
4-[2-[ethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506486
4-[2-[butyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506880
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
CID 62030522
3-[2-(4-cyanophenyl)sulfonylethyl-methylamino]-N-methylpropanamide
CID 103722462
4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
1-(4-ethylsulfonyl-N-methylanilino)-3-methoxypropan-2-ol
CID 54999146
4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 9166143
3-chloro-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzonitrile
CID 102665404
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103990016
4-[2-[1-cyclopropylethyl(methyl)amino]ethylsulfonyl]benzonitrile
CID 79506980
4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
CID 102981728

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile (CID 79671885) is 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile is COCC(O)CN(C)CCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile?
The InChIKey is MEMJWPHUCLIAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16(10-13(17)11-20-2)7-8-21(18,19)14-5-3-12(9-15)4-6-14/h3-6,13,17H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile?
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 79671885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).