5-(propylsulfonylamino)benzene-1,3-dicarboxylate

C11H11NO6S-2 — CID 140695291

IUPAC5-(propylsulfonylamino)benzene-1,3-dicarboxylate
SMILESCCCS(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C11H13NO6S/c1-2-3-19(17,18)12-9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6,12H,2-3H2,1H3,(H,13,14)(H,15,16)/p-2
InChIKeyFUFSKIDEDXKTQK-UHFFFAOYSA-L
MW285.28 g/mol
LogP-1.43
Rot. Bonds6

About 5-(propylsulfonylamino)benzene-1,3-dicarboxylate

5-(propylsulfonylamino)benzene-1,3-dicarboxylate (PubChem CID 140695291) has the molecular formula C11H11NO6S-2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-(propylsulfonylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name5-(propylsulfonylamino)benzene-1,3-dicarboxylate
PubChem CID140695291
Molecular FormulaC11H11NO6S-2
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name5-(propylsulfonylamino)benzene-1,3-dicarboxylate
SMILESCCCS(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1
InChIInChI=1S/C11H13NO6S/c1-2-3-19(17,18)12-9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6,12H,2-3H2,1H3,(H,13,14)(H,15,16)/p-2
InChIKeyFUFSKIDEDXKTQK-UHFFFAOYSA-L
XLogP-1.43
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-(propylsulfonylamino)benzoyl chloride
CID 164939013
3-methyl-5-(propylsulfonylamino)benzoic acid
CID 135240284
4-(2-propylsulfonylhydrazinyl)benzoate
CID 2440278
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543
N-[3-(cyclopropanecarbonyl)phenyl]propane-1-sulfonamide
CID 112511038
methyl 3-ethynyl-5-(propylsulfonylamino)benzoate
CID 167752440
N,N-diethyl-4-(propylsulfonylamino)benzamide
CID 60640578
calcium;benzene-1,3-dicarboxylate;hydroxy(tripropyl)-λ4-sulfane
CID 140686054
N-phenylmethoxy-3-(propylsulfonylamino)benzamide
CID 32581421
N-[4-(3-chloropropanoyl)phenyl]propane-1-sulfonamide
CID 113436723
N-[4-(3-methylbutanoyl)phenyl]propane-1-sulfonamide
CID 43339119
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698

Frequently Asked Questions

What is the IUPAC name of 5-(propylsulfonylamino)benzene-1,3-dicarboxylate?
The IUPAC name of 5-(propylsulfonylamino)benzene-1,3-dicarboxylate (CID 140695291) is 5-(propylsulfonylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for 5-(propylsulfonylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for 5-(propylsulfonylamino)benzene-1,3-dicarboxylate is CCCS(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1.
What is the InChIKey of 5-(propylsulfonylamino)benzene-1,3-dicarboxylate?
The InChIKey is FUFSKIDEDXKTQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H13NO6S/c1-2-3-19(17,18)12-9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6,12H,2-3H2,1H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 5-(propylsulfonylamino)benzene-1,3-dicarboxylate?
5-(propylsulfonylamino)benzene-1,3-dicarboxylate has a molecular weight of 285.28 g/mol, XLogP of -1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylsulfonylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 140695291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).