7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid

C22H29NO4S — CID 150577453

IUPAC7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO4S/c24-22(25)10-6-1-2-7-16-23-28(26,27)17-15-19-11-13-21(14-12-19)18-20-8-4-3-5-9-20/h3-5,8-9,11-14,23H,1-2,6-7,10,15-18H2,(H,24,25)
InChIKeyINCRCXZSXFGXPN-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.77
Rot. Bonds13

About 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid

7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid (PubChem CID 150577453) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid
PubChem CID150577453
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid
SMILESO=C(O)CCCCCCNS(=O)(=O)CCc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H29NO4S/c24-22(25)10-6-1-2-7-16-23-28(26,27)17-15-19-11-13-21(14-12-19)18-20-8-4-3-5-9-20/h3-5,8-9,11-14,23H,1-2,6-7,10,15-18H2,(H,24,25)
InChIKeyINCRCXZSXFGXPN-UHFFFAOYSA-N
XLogP3.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.77
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

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CID 155596108
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4-[2-(3-phenylpropoxy)ethylsulfamoyl]butanoic acid
CID 174418153
15-phenylpentadecanoic acid
CID 2737151
7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57258347
7-(2-methoxyethylsulfonylamino)heptanoic acid
CID 55010122
7-(butylsulfonylamino)heptanoic acid
CID 24704780
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
8-(ethylsulfonylamino)octanoic acid
CID 21103229
11-(octylsulfonylamino)undecanoic acid
CID 4605614
N-octyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479968
3-chloro-N-(3-phenylpropyl)propane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid?
The IUPAC name of 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid (CID 150577453) is 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid?
The canonical SMILES for 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid is O=C(O)CCCCCCNS(=O)(=O)CCc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid?
The InChIKey is INCRCXZSXFGXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c24-22(25)10-6-1-2-7-16-23-28(26,27)17-15-19-11-13-21(14-12-19)18-20-8-4-3-5-9-20/h3-5,8-9,11-14,23H,1-2,6-7,10,15-18H2,(H,24,25).
What are the key properties of 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid?
7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid has a molecular weight of 403.54 g/mol, XLogP of 3.77, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-benzylphenyl)ethylsulfonylamino]heptanoic acid is sourced from PubChem (CID 150577453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).