3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid

C12H17NO4S2 — CID 43454517

IUPAC3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid
SMILESCCCNS(=O)(=O)c1ccccc1SCCC(=O)O
InChIInChI=1S/C12H17NO4S2/c1-2-8-13-19(16,17)11-6-4-3-5-10(11)18-9-7-12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15)
InChIKeyBJUMSBHQDCPEGR-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.94
Rot. Bonds8

About 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid

3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid (PubChem CID 43454517) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid
PubChem CID43454517
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid
SMILESCCCNS(=O)(=O)c1ccccc1SCCC(=O)O
InChIInChI=1S/C12H17NO4S2/c1-2-8-13-19(16,17)11-6-4-3-5-10(11)18-9-7-12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15)
InChIKeyBJUMSBHQDCPEGR-UHFFFAOYSA-N
XLogP1.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-propylsulfanylphenyl)sulfonylurea
CID 117059597
2-methoxy-N-propylbenzenesulfonamide
CID 23128752
3-methoxy-2-[2-(propylsulfamoyl)anilino]propanoic acid
CID 81083785
N-[2-(ethylamino)ethyl]-2-methylsulfanylbenzenesulfonamide
CID 120708847
2,3-dimethyl-N-propylbenzenesulfonamide
CID 67800223
3-(2-ethylsulfonylphenyl)sulfanylpropan-1-ol
CID 66115181
2-(3-aminopentan-2-yl)-N-propylbenzenesulfonamide
CID 63548795
2-(2-methylphenyl)sulfanyl-N-[4-(propylsulfamoyl)phenyl]acetamide
CID 38351202
2,2-dimethyl-3-[2-(propylsulfamoyl)anilino]propanamide
CID 106277705
10-[2-(3-carboxypropylsulfanyl)phenyl]sulfanyldecanoic acid
CID 18795791
17-[2-(3-carboxypropylsulfanyl)phenyl]sulfanylheptadecanoic acid
CID 18796014
methyl 2-[N-methyl-2-(propylsulfamoyl)anilino]acetate
CID 62005097

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid (CID 43454517) is 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid is CCCNS(=O)(=O)c1ccccc1SCCC(=O)O.
What is the InChIKey of 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid?
The InChIKey is BJUMSBHQDCPEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-2-8-13-19(16,17)11-6-4-3-5-10(11)18-9-7-12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15).
What are the key properties of 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid?
3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid has a molecular weight of 303.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propylsulfamoyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 43454517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).