4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid

C14H18N2O4S — CID 122068339

IUPAC4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid
SMILESCC(C)(CC#N)CS(=O)(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-14(2,7-8-15)10-21(19,20)16-9-11-3-5-12(6-4-11)13(17)18/h3-6,16H,7,9-10H2,1-2H3,(H,17,18)
InChIKeyBAQQXHSMEODUMH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.74
Rot. Bonds7

About 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid

4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid (PubChem CID 122068339) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid
PubChem CID122068339
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid
SMILESCC(C)(CC#N)CS(=O)(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O4S/c1-14(2,7-8-15)10-21(19,20)16-9-11-3-5-12(6-4-11)13(17)18/h3-6,16H,7,9-10H2,1-2H3,(H,17,18)
InChIKeyBAQQXHSMEODUMH-UHFFFAOYSA-N
XLogP1.74
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-methoxypropylsulfonylamino)methyl]benzoic acid
CID 63289850
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
CID 125447770
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
4-[[(2,5-dimethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852333
4-(2-cyano-2-methylpropyl)benzoic acid
CID 82111028
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[[(2,3,5,6-tetramethylphenyl)sulfonylamino]methyl]benzoic acid
CID 852335
N-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]methanesulfonamide
CID 58961002
4-[(naphthalen-1-ylsulfonylamino)methyl]benzoic acid
CID 67120728

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid (CID 122068339) is 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid is CC(C)(CC#N)CS(=O)(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid?
The InChIKey is BAQQXHSMEODUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2,7-8-15)10-21(19,20)16-9-11-3-5-12(6-4-11)13(17)18/h3-6,16H,7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid?
4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-cyano-2,2-dimethylpropyl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 122068339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).