2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid

C13H16N2O5S — CID 62666374

IUPAC2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCC(C)C#N)c(CC(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-9(7-14)8-15-21(18,19)12-4-3-11(20-2)5-10(12)6-13(16)17/h3-5,9,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyRORJYPIFKODOPL-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.76
Rot. Bonds7

About 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid

2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid (PubChem CID 62666374) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid
PubChem CID62666374
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid
SMILESCOc1ccc(S(=O)(=O)NCC(C)C#N)c(CC(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-9(7-14)8-15-21(18,19)12-4-3-11(20-2)5-10(12)6-13(16)17/h3-5,9,15H,6,8H2,1-2H3,(H,16,17)
InChIKeyRORJYPIFKODOPL-UHFFFAOYSA-N
XLogP0.76
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415
2-[5-methoxy-2-(pyrrol-1-ylsulfamoyl)phenyl]acetic acid
CID 79084888
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
2-[2-(dimethylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 16775359
(2S)-3-[(2-bromo-4-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 146127658
5-(2-cyanopropylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62666189
N-(2-cyanopropyl)-2-hydroxy-5-methoxybenzamide
CID 55102191
2-[2-(1H-imidazol-2-ylsulfamoyl)-5-methoxyphenyl]acetic acid
CID 63563903
3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165859
2-[5-methoxy-2-(thiolan-3-ylsulfamoyl)phenyl]acetic acid
CID 103062531
N-(2-aminooxypropyl)-4-methoxy-2-methylbenzenesulfonamide
CID 112501874

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid?
The IUPAC name of 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid (CID 62666374) is 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid is COc1ccc(S(=O)(=O)NCC(C)C#N)c(CC(=O)O)c1.
What is the InChIKey of 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid?
The InChIKey is RORJYPIFKODOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9(7-14)8-15-21(18,19)12-4-3-11(20-2)5-10(12)6-13(16)17/h3-5,9,15H,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid?
2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid has a molecular weight of 312.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanopropylsulfamoyl)-5-methoxyphenyl]acetic acid is sourced from PubChem (CID 62666374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).