2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid

C12H14N2O4S — CID 62668415

IUPAC2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
SMILESCC(C#N)CNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14N2O4S/c1-9(7-13)8-14-19(17,18)11-4-2-10(3-5-11)6-12(15)16/h2-5,9,14H,6,8H2,1H3,(H,15,16)
InChIKeyHSAYKFSDJLWYBP-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.75
Rot. Bonds6

About 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid

2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid (PubChem CID 62668415) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
PubChem CID62668415
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
SMILESCC(C#N)CNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14N2O4S/c1-9(7-13)8-14-19(17,18)11-4-2-10(3-5-11)6-12(15)16/h2-5,9,14H,6,8H2,1H3,(H,15,16)
InChIKeyHSAYKFSDJLWYBP-UHFFFAOYSA-N
XLogP0.75
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 62666374
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585
2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
CID 106155951
2-[4-[(2-fluoro-2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 146137544
N-(2-cyanopropyl)-4-fluoro-3-methylbenzenesulfonamide
CID 71983613
2-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-methoxyethyl]phenyl]acetic acid
CID 14536982
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
N-(2-cyanopropyl)-3-methylbenzenesulfonamide
CID 62651128
3-cyano-N-(2-cyanopropyl)-4-fluorobenzenesulfonamide
CID 63287874

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid (CID 62668415) is 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid is CC(C#N)CNS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid?
The InChIKey is HSAYKFSDJLWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-9(7-13)8-14-19(17,18)11-4-2-10(3-5-11)6-12(15)16/h2-5,9,14H,6,8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid?
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid has a molecular weight of 282.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid is sourced from PubChem (CID 62668415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).