6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid

C26H28BrN3O7S2 — CID 23288409

IUPAC6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCCC(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C26H28BrN3O7S2/c1-18(31)29-22-11-15-23(16-12-22)38(34,35)28-17-3-2-4-25(26(32)33)30-39(36,37)24-13-7-20(8-14-24)19-5-9-21(27)10-6-19/h5-16,25,28,30H,2-4,17H2,1H3,(H,29,31)(H,32,33)
InChIKeyPDDOKSGSYBRHKK-UHFFFAOYSA-N
MW638.56 g/mol
LogP3.95
Rot. Bonds13

About 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid

6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid (PubChem CID 23288409) has the molecular formula C26H28BrN3O7S2 and a molecular weight of 638.56 g/mol. Its IUPAC name is 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
PubChem CID23288409
Molecular FormulaC26H28BrN3O7S2
Molecular Weight638.56 g/mol
Exact Mass637.06
IUPAC Name6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCCC(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C26H28BrN3O7S2/c1-18(31)29-22-11-15-23(16-12-22)38(34,35)28-17-3-2-4-25(26(32)33)30-39(36,37)24-13-7-20(8-14-24)19-5-9-21(27)10-6-19/h5-16,25,28,30H,2-4,17H2,1H3,(H,29,31)(H,32,33)
InChIKeyPDDOKSGSYBRHKK-UHFFFAOYSA-N
XLogP3.95
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.56
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 10816934
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
N-[4-(6-chlorohexylsulfamoyl)phenyl]acetamide
CID 107849118
N-[4-(4-aminobutylsulfamoyl)phenyl]acetamide;hydrochloride
CID 120583378
N-(4-acetamidophenyl)-2-[(4-bromophenyl)sulfonylamino]acetamide
CID 1316272

Frequently Asked Questions

What is the IUPAC name of 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid?
The IUPAC name of 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid (CID 23288409) is 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid?
The canonical SMILES for 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NCCCCC(NS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)C(=O)O)cc1.
What is the InChIKey of 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid?
The InChIKey is PDDOKSGSYBRHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O7S2/c1-18(31)29-22-11-15-23(16-12-22)38(34,35)28-17-3-2-4-25(26(32)33)30-39(36,37)24-13-7-20(8-14-24)19-5-9-21(27)10-6-19/h5-16,25,28,30H,2-4,17H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid?
6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid has a molecular weight of 638.56 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-acetamidophenyl)sulfonylamino]-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]hexanoic acid is sourced from PubChem (CID 23288409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).