5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid

C13H16N2O5S — CID 43578660

IUPAC5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-9(2)15(7-3-6-14)21(19,20)10-4-5-12(16)11(8-10)13(17)18/h4-5,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyRCDNSSLXVYGDQY-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.40
Rot. Bonds6

About 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid

5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid (PubChem CID 43578660) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
PubChem CID43578660
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid
SMILESCC(C)N(CCC#N)S(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-9(2)15(7-3-6-14)21(19,20)10-4-5-12(16)11(8-10)13(17)18/h4-5,8-9,16H,3,7H2,1-2H3,(H,17,18)
InChIKeyRCDNSSLXVYGDQY-UHFFFAOYSA-N
XLogP1.40
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
3-amino-N-(2-cyanoethyl)-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43577476
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
N-(2-cyanoethyl)-N-propan-2-yl-4-(trifluoromethyl)benzenesulfonamide
CID 51109256
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]furan-2-carboxylic acid
CID 43578645
5-[2-cyanoethyl(methyl)sulfamoyl]-2-methoxybenzoic acid
CID 43323996
5-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-2-methoxybenzoic acid
CID 43578680
3-amino-4-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577710
5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 113359349
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
CID 157150038

Frequently Asked Questions

What is the IUPAC name of 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid (CID 43578660) is 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid is CC(C)N(CCC#N)S(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is RCDNSSLXVYGDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-9(2)15(7-3-6-14)21(19,20)10-4-5-12(16)11(8-10)13(17)18/h4-5,8-9,16H,3,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid?
5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyanoethyl(propan-2-yl)sulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 43578660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).