2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

C13H16N2O4S — CID 62034793

IUPAC2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-10(2)8-15(9-13(16)17)20(18,19)12-5-3-4-11(6-12)7-14/h3-6,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyJZMALEZGKRHEBB-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.29
Rot. Bonds6

About 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid

2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (PubChem CID 62034793) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
PubChem CID62034793
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H16N2O4S/c1-10(2)8-15(9-13(16)17)20(18,19)12-5-3-4-11(6-12)7-14/h3-6,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyJZMALEZGKRHEBB-UHFFFAOYSA-N
XLogP1.29
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 60539740
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
CID 79268636
3-cyano-N-cyclopentyl-N-(2-methylpropyl)benzenesulfonamide
CID 78982763
3-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 47306005
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
3-cyano-N-propan-2-yl-N-propylbenzenesulfonamide
CID 43269699
3-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43429214
2-[(3-cyanophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 55123589
N-benzyl-3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 3252921
3-cyano-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61060489
3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide
CID 95155706

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid (CID 62034793) is 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is JZMALEZGKRHEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-10(2)8-15(9-13(16)17)20(18,19)12-5-3-4-11(6-12)7-14/h3-6,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid?
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 62034793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).