7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid

C21H26BrNO4S — CID 134247408

IUPAC7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid
SMILESCc1cc(Br)cc(C)c1NS(=O)(=O)c1cccc(CCCCCCC(=O)O)c1
InChIInChI=1S/C21H26BrNO4S/c1-15-12-18(22)13-16(2)21(15)23-28(26,27)19-10-7-9-17(14-19)8-5-3-4-6-11-20(24)25/h7,9-10,12-14,23H,3-6,8,11H2,1-2H3,(H,24,25)
InChIKeyDAWXONFLFOSEDH-UHFFFAOYSA-N
MW468.41 g/mol
LogP5.44
Rot. Bonds10

About 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid

7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid (PubChem CID 134247408) has the molecular formula C21H26BrNO4S and a molecular weight of 468.41 g/mol. Its IUPAC name is 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid
PubChem CID134247408
Molecular FormulaC21H26BrNO4S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid
SMILESCc1cc(Br)cc(C)c1NS(=O)(=O)c1cccc(CCCCCCC(=O)O)c1
InChIInChI=1S/C21H26BrNO4S/c1-15-12-18(22)13-16(2)21(15)23-28(26,27)19-10-7-9-17(14-19)8-5-3-4-6-11-20(24)25/h7,9-10,12-14,23H,3-6,8,11H2,1-2H3,(H,24,25)
InChIKeyDAWXONFLFOSEDH-UHFFFAOYSA-N
XLogP5.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247412
methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
CID 134260908
7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid
CID 134247405
methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
CID 134247406
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
methyl 7-(3-chlorosulfonylphenyl)heptanoate
CID 134247439
15-phenylpentadecanoic acid
CID 2737151
3-bromo-N-(4-chloro-2,6-dimethylphenyl)benzenesulfonamide
CID 134247443
(2S)-2-[(3-bromophenyl)sulfonylamino]octanedioic acid
CID 90926104
10-(4-methylphenyl)decanoic acid
CID 54262490
methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate
CID 134247376

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid?
The IUPAC name of 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid (CID 134247408) is 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid is Cc1cc(Br)cc(C)c1NS(=O)(=O)c1cccc(CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid?
The InChIKey is DAWXONFLFOSEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4S/c1-15-12-18(22)13-16(2)21(15)23-28(26,27)19-10-7-9-17(14-19)8-5-3-4-6-11-20(24)25/h7,9-10,12-14,23H,3-6,8,11H2,1-2H3,(H,24,25).
What are the key properties of 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid?
7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid has a molecular weight of 468.41 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid is sourced from PubChem (CID 134247408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).