2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid

C15H21NO6S — CID 91901067

IUPAC2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1ccc(C(=O)OCC)cc1)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-3-5-6-13(14(17)18)16-23(20,21)12-9-7-11(8-10-12)15(19)22-4-2/h7-10,13,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyBGBXSFUDAUDCSM-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.78
Rot. Bonds9

About 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid

2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid (PubChem CID 91901067) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
PubChem CID91901067
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Name2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1ccc(C(=O)OCC)cc1)C(=O)O
InChIInChI=1S/C15H21NO6S/c1-3-5-6-13(14(17)18)16-23(20,21)12-9-7-11(8-10-12)15(19)22-4-2/h7-10,13,16H,3-6H2,1-2H3,(H,17,18)
InChIKeyBGBXSFUDAUDCSM-UHFFFAOYSA-N
XLogP1.78
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]hexanoylamino]benzoate
CID 174348361
ethyl 4-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]hexanoyl]amino]benzoate
CID 174366583
2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
CID 122070000
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
ethyl 4-(1-aminopentan-2-ylsulfamoyl)benzoate
CID 65192667
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid
CID 120968689
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethyl 4-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]sulfamoyl]benzoate
CID 8800833

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid?
The IUPAC name of 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid (CID 91901067) is 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid is CCCCC(NS(=O)(=O)c1ccc(C(=O)OCC)cc1)C(=O)O.
What is the InChIKey of 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid?
The InChIKey is BGBXSFUDAUDCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-3-5-6-13(14(17)18)16-23(20,21)12-9-7-11(8-10-12)15(19)22-4-2/h7-10,13,16H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid?
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid has a molecular weight of 343.40 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 91901067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).