2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid

C14H18N2O4S — CID 79814363

IUPAC2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)Cc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-14(4-2,13(17)18)16-21(19,20)10-12-8-6-5-7-11(12)9-15/h5-8,16H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyMFJGQNFCNDVBEY-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.62
Rot. Bonds7

About 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid

2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid (PubChem CID 79814363) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
PubChem CID79814363
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NS(=O)(=O)Cc1ccccc1C#N)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-14(4-2,13(17)18)16-21(19,20)10-12-8-6-5-7-11(12)9-15/h5-8,16H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyMFJGQNFCNDVBEY-UHFFFAOYSA-N
XLogP1.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanophenyl)-N-(2,4,4-trimethylpentan-2-yl)methanesulfonamide
CID 60681191
4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000966
1-(2-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115360457
2-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 43080450
3-[(2-cyanophenyl)methylsulfonylamino]propanamide
CID 43553730
1-(2-cyanophenyl)-N-(4-ethylphenyl)methanesulfonamide
CID 29267673
1-[[(2-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445360
3-[(2-cyanophenyl)methylsulfonyl-propan-2-ylamino]propanoic acid
CID 60830012
2-[(2-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61244813
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
4-[(2-cyanophenyl)methylsulfonylamino]-2-hydroxybenzoic acid
CID 45330184
5-bromo-N-[(2-cyanophenyl)methylsulfonyl]pyridine-3-carboxamide
CID 75403549

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid (CID 79814363) is 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid is CCC(CC)(NS(=O)(=O)Cc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid?
The InChIKey is MFJGQNFCNDVBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-14(4-2,13(17)18)16-21(19,20)10-12-8-6-5-7-11(12)9-15/h5-8,16H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid?
2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid has a molecular weight of 310.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfonylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79814363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).