1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide

C14H20N2O4S — CID 106252836

IUPAC1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O4S/c1-14(17,7-8-20-2)11-16-21(18,19)10-13-5-3-12(9-15)4-6-13/h3-6,16-17H,7-8,10-11H2,1-2H3
InChIKeyBGPYMHVRYJJKSV-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.77
Rot. Bonds8

About 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide

1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide (PubChem CID 106252836) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide
PubChem CID106252836
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide
SMILESCOCCC(C)(O)CNS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O4S/c1-14(17,7-8-20-2)11-16-21(18,19)10-13-5-3-12(9-15)4-6-13/h3-6,16-17H,7-8,10-11H2,1-2H3
InChIKeyBGPYMHVRYJJKSV-UHFFFAOYSA-N
XLogP0.77
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyanophenyl)-N-(2,2-dimethylbutyl)methanesulfonamide
CID 103461770
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-phenylethanesulfonamide
CID 103697669
1-(4-cyanophenyl)-N-(2-methoxyethoxy)methanesulfonamide
CID 82715836
4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 106253911
3-cyano-4-fluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzenesulfonamide
CID 103835070
1-cyano-N-(2-hydroxy-4-methoxy-2-methylbutyl)ethanesulfonamide
CID 106252817
4-cyano-N-(4-methoxy-2,2-dimethylbutyl)benzamide
CID 104625368
N-(2-hydroxy-4-methoxy-2-methylbutyl)thiophene-2-sulfonamide
CID 103835023
2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile
CID 106249817
1-(4-cyanophenyl)-N-(3-methylbut-2-enyl)methanesulfonamide
CID 106189115
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzonitrile
CID 106253939
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide?
The IUPAC name of 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide (CID 106252836) is 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide.
What is the SMILES notation for 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide?
The canonical SMILES for 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide is COCCC(C)(O)CNS(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide?
The InChIKey is BGPYMHVRYJJKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-14(17,7-8-20-2)11-16-21(18,19)10-13-5-3-12(9-15)4-6-13/h3-6,16-17H,7-8,10-11H2,1-2H3.
What are the key properties of 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide?
1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide has a molecular weight of 312.39 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide is sourced from PubChem (CID 106252836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).