7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid

C15H23NO4S — CID 60640044

IUPAC7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)NCCCCCCC(=O)O)c1
InChIInChI=1S/C15H23NO4S/c1-12-9-13(2)11-14(10-12)21(19,20)16-8-6-4-3-5-7-15(17)18/h9-11,16H,3-8H2,1-2H3,(H,17,18)
InChIKeyIARRBPIEPVGROJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.62
Rot. Bonds9

About 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid

7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid (PubChem CID 60640044) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
PubChem CID60640044
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid
SMILESCc1cc(C)cc(S(=O)(=O)NCCCCCCC(=O)O)c1
InChIInChI=1S/C15H23NO4S/c1-12-9-13(2)11-14(10-12)21(19,20)16-8-6-4-3-5-7-15(17)18/h9-11,16H,3-8H2,1-2H3,(H,17,18)
InChIKeyIARRBPIEPVGROJ-UHFFFAOYSA-N
XLogP2.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.62
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-[(3,5-difluorophenyl)sulfonylamino]heptanoic acid
CID 43241563
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065
N-(3-aminopropyl)-3,5-dimethylbenzenesulfonamide
CID 60777976
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
N-(4-hydroxypentyl)-3,5-dimethylbenzenesulfonamide
CID 106125984
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
5-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 62033979
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]pentanoic acid
CID 62034487

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid?
The IUPAC name of 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid (CID 60640044) is 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid?
The canonical SMILES for 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid is Cc1cc(C)cc(S(=O)(=O)NCCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid?
The InChIKey is IARRBPIEPVGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-9-13(2)11-14(10-12)21(19,20)16-8-6-4-3-5-7-15(17)18/h9-11,16H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid?
7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid has a molecular weight of 313.42 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethylphenyl)sulfonylamino]heptanoic acid is sourced from PubChem (CID 60640044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).