7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid

C17H23Cl2NO4S — CID 57180212

IUPAC7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid
SMILESCS(=O)(=O)N(CC=Cc1cc(Cl)cc(Cl)c1)CCCCCCC(=O)O
InChIInChI=1S/C17H23Cl2NO4S/c1-25(23,24)20(9-5-3-2-4-8-17(21)22)10-6-7-14-11-15(18)13-16(19)12-14/h6-7,11-13H,2-5,8-10H2,1H3,(H,21,22)
InChIKeyMKRZVOZWCDRYBG-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.30
Rot. Bonds11

About 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid

7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid (PubChem CID 57180212) has the molecular formula C17H23Cl2NO4S and a molecular weight of 408.35 g/mol. Its IUPAC name is 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid.

Molecular Properties

Compound Name7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid
PubChem CID57180212
Molecular FormulaC17H23Cl2NO4S
Molecular Weight408.35 g/mol
Exact Mass407.07
IUPAC Name7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid
SMILESCS(=O)(=O)N(CC=Cc1cc(Cl)cc(Cl)c1)CCCCCCC(=O)O
InChIInChI=1S/C17H23Cl2NO4S/c1-25(23,24)20(9-5-3-2-4-8-17(21)22)10-6-7-14-11-15(18)13-16(19)12-14/h6-7,11-13H,2-5,8-10H2,1H3,(H,21,22)
InChIKeyMKRZVOZWCDRYBG-UHFFFAOYSA-N
XLogP4.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]butoxy]acetic acid
CID 54293246
N-(6-cyanohexyl)-N-[(E)-3-(3,5-dichlorophenyl)prop-2-enyl]methanesulfonamide
CID 22246898
3-(3,5-dichloro-N-methylsulfonylanilino)propanoic acid
CID 50892451
4-(3,5-dichloro-N-methylanilino)butanoic acid
CID 100520237
N-(3,5-dichlorophenyl)-3-[methylsulfonyl(pentyl)amino]propanamide
CID 113141365
7-[methylsulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]heptanoic acid
CID 22246978
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065
1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600794
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
7-[2-(3,5-dichlorophenoxy)ethyl-dimethylphosphanylsulfinylamino]heptanoic acid
CID 143284500
N-(3,5-dichlorophenyl)-3-[2-(dimethylamino)ethyl-methylsulfonylamino]propanamide
CID 113138221
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid?
The IUPAC name of 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid (CID 57180212) is 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid.
What is the SMILES notation for 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid?
The canonical SMILES for 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid is CS(=O)(=O)N(CC=Cc1cc(Cl)cc(Cl)c1)CCCCCCC(=O)O.
What is the InChIKey of 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid?
The InChIKey is MKRZVOZWCDRYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4S/c1-25(23,24)20(9-5-3-2-4-8-17(21)22)10-6-7-14-11-15(18)13-16(19)12-14/h6-7,11-13H,2-5,8-10H2,1H3,(H,21,22).
What are the key properties of 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid?
7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid has a molecular weight of 408.35 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,5-dichlorophenyl)prop-2-enyl-methylsulfonylamino]heptanoic acid is sourced from PubChem (CID 57180212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).