7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid

C28H33NO5S — CID 134247412

IUPAC7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid
SMILESCc1cc(OCc2ccccc2)cc(C)c1NS(=O)(=O)c1cccc(CCCCCCC(=O)O)c1
InChIInChI=1S/C28H33NO5S/c1-21-17-25(34-20-24-12-7-5-8-13-24)18-22(2)28(21)29-35(32,33)26-15-10-14-23(19-26)11-6-3-4-9-16-27(30)31/h5,7-8,10,12-15,17-19,29H,3-4,6,9,11,16,20H2,1-2H3,(H,30,31)
InChIKeyPUOZZDFMOZLJJI-UHFFFAOYSA-N
MW495.64 g/mol
LogP6.26
Rot. Bonds13

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

7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid (PubChem CID 134247412) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid
PubChem CID134247412
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid
SMILESCc1cc(OCc2ccccc2)cc(C)c1NS(=O)(=O)c1cccc(CCCCCCC(=O)O)c1
InChIInChI=1S/C28H33NO5S/c1-21-17-25(34-20-24-12-7-5-8-13-24)18-22(2)28(21)29-35(32,33)26-15-10-14-23(19-26)11-6-3-4-9-16-27(30)31/h5,7-8,10,12-15,17-19,29H,3-4,6,9,11,16,20H2,1-2H3,(H,30,31)
InChIKeyPUOZZDFMOZLJJI-UHFFFAOYSA-N
XLogP6.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247408
methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
CID 134260908
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfamoyl)phenyl]heptanoic acid
CID 134247405
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
CID 134247406
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
15-phenylpentadecanoic acid
CID 2737151
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
6-[3-(isoquinolin-1-ylmethoxy)phenyl]hexanoic acid
CID 139921722

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid?
The IUPAC name of 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid (CID 134247412) is 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid is Cc1cc(OCc2ccccc2)cc(C)c1NS(=O)(=O)c1cccc(CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid?
The InChIKey is PUOZZDFMOZLJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-21-17-25(34-20-24-12-7-5-8-13-24)18-22(2)28(21)29-35(32,33)26-15-10-14-23(19-26)11-6-3-4-9-16-27(30)31/h5,7-8,10,12-15,17-19,29H,3-4,6,9,11,16,20H2,1-2H3,(H,30,31).
What are the key properties of 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid?
7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid has a molecular weight of 495.64 g/mol, XLogP of 6.26, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid is sourced from PubChem (CID 134247412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).