2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid

C14H22N2O4S — CID 122070000

IUPAC2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-13(14(17)18)15-21(19,20)12-9-7-11(8-10-12)16(2)3/h7-10,13,15H,4-6H2,1-3H3,(H,17,18)
InChIKeyQKANZHVDOUWWPB-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.67
Rot. Bonds8

About 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid

2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid (PubChem CID 122070000) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
PubChem CID122070000
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid
SMILESCCCCC(NS(=O)(=O)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-13(14(17)18)15-21(19,20)12-9-7-11(8-10-12)16(2)3/h7-10,13,15H,4-6H2,1-3H3,(H,17,18)
InChIKeyQKANZHVDOUWWPB-UHFFFAOYSA-N
XLogP1.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284
2-[(4-ethoxycarbonylphenyl)sulfonylamino]hexanoic acid
CID 91901067
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
2-(furan-3-ylsulfonylamino)hexanoic acid
CID 120968679
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
2-[(3-chlorophenyl)sulfonylamino]hexanoic acid
CID 43386716
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
CID 110496366
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
2-[(3-acetylphenyl)sulfonylamino]hexanoic acid
CID 43386720
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid (CID 122070000) is 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid is CCCCC(NS(=O)(=O)c1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid?
The InChIKey is QKANZHVDOUWWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-5-6-13(14(17)18)15-21(19,20)12-9-7-11(8-10-12)16(2)3/h7-10,13,15H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid?
2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 122070000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).