2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid

C26H25BrCl2N2O6S — CID 23288386

IUPAC2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCCCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25BrCl2N2O6S/c27-19-8-4-17(5-9-19)18-6-11-21(12-7-18)38(35,36)31-23(26(33)34)3-1-2-14-30-25(32)16-37-24-13-10-20(28)15-22(24)29/h4-13,15,23,31H,1-3,14,16H2,(H,30,32)(H,33,34)
InChIKeyVEEKBYDZLWFBLA-UHFFFAOYSA-N
MW644.37 g/mol
LogP5.52
Rot. Bonds13

About 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid

2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid (PubChem CID 23288386) has the molecular formula C26H25BrCl2N2O6S and a molecular weight of 644.37 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid
PubChem CID23288386
Molecular FormulaC26H25BrCl2N2O6S
Molecular Weight644.37 g/mol
Exact Mass642.00
IUPAC Name2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCCCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIInChI=1S/C26H25BrCl2N2O6S/c27-19-8-4-17(5-9-19)18-6-11-21(12-7-18)38(35,36)31-23(26(33)34)3-1-2-14-30-25(32)16-37-24-13-10-20(28)15-22(24)29/h4-13,15,23,31H,1-3,14,16H2,(H,30,32)(H,33,34)
InChIKeyVEEKBYDZLWFBLA-UHFFFAOYSA-N
XLogP5.52
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.37
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 10816934
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
CID 23288409
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
CID 18682835
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 595733
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(3,5-difluorobenzoyl)amino]pentanoic acid
CID 54390912
2-[(4-bromophenyl)sulfonylamino]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 42703141
N-[4-(3-aminopropylamino)butyl]-2-(2,4-dichlorophenoxy)acetamide
CID 14751497
2-(2,4-dichlorophenoxy)-N-(6-oxohexyl)acetamide
CID 89195114
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
CID 18682745

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid?
The IUPAC name of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid (CID 23288386) is 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid?
The canonical SMILES for 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid is O=C(COc1ccc(Cl)cc1Cl)NCCCCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid?
The InChIKey is VEEKBYDZLWFBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N2O6S/c27-19-8-4-17(5-9-19)18-6-11-21(12-7-18)38(35,36)31-23(26(33)34)3-1-2-14-30-25(32)16-37-24-13-10-20(28)15-22(24)29/h4-13,15,23,31H,1-3,14,16H2,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid?
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid has a molecular weight of 644.37 g/mol, XLogP of 5.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid is sourced from PubChem (CID 23288386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).