3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid

C15H17NO5S — CID 166277621

IUPAC3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N[C@@H](C)c2ccoc2)c1C
InChIInChI=1S/C15H17NO5S/c1-9-6-13(15(17)18)7-14(10(9)2)22(19,20)16-11(3)12-4-5-21-8-12/h4-8,11,16H,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyRNTKVNWLLYNRTN-NSHDSACASA-N
MW323.37 g/mol
LogP2.63
Rot. Bonds5

About 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid

3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 166277621) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID166277621
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N[C@@H](C)c2ccoc2)c1C
InChIInChI=1S/C15H17NO5S/c1-9-6-13(15(17)18)7-14(10(9)2)22(19,20)16-11(3)12-4-5-21-8-12/h4-8,11,16H,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyRNTKVNWLLYNRTN-NSHDSACASA-N
XLogP2.63
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-3-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 115588816
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3-methyl-4-[1-(1-methylpyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 146121415
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3,4-dimethyl-5-[[2-(1-phenylethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24671753
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979248
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3,4-dimethyl-5-[(1,3,5-trimethylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 4847731
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid (CID 166277621) is 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N[C@@H](C)c2ccoc2)c1C.
What is the InChIKey of 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is RNTKVNWLLYNRTN-NSHDSACASA-N. The full InChI is InChI=1S/C15H17NO5S/c1-9-6-13(15(17)18)7-14(10(9)2)22(19,20)16-11(3)12-4-5-21-8-12/h4-8,11,16H,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid?
3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 323.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(furan-3-yl)ethyl]sulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 166277621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).