N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide

C14H22Cl2N2O2S — CID 106031101

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H22Cl2N2O2S/c1-3-7-17-8-4-9-21(19,20)18-11(2)13-6-5-12(15)10-14(13)16/h5-6,10-11,17-18H,3-4,7-9H2,1-2H3
InChIKeyADXABSAVTQMLIJ-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.36
Rot. Bonds9

About N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide

N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide (PubChem CID 106031101) has the molecular formula C14H22Cl2N2O2S and a molecular weight of 353.32 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
PubChem CID106031101
Molecular FormulaC14H22Cl2N2O2S
Molecular Weight353.32 g/mol
Exact Mass352.08
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
SMILESCCCNCCCS(=O)(=O)NC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H22Cl2N2O2S/c1-3-7-17-8-4-9-21(19,20)18-11(2)13-6-5-12(15)10-14(13)16/h5-6,10-11,17-18H,3-4,7-9H2,1-2H3
InChIKeyADXABSAVTQMLIJ-UHFFFAOYSA-N
XLogP3.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.36
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

N-[1-(2,4-dichlorophenyl)ethyl]ethanesulfonamide
CID 47108536
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methoxyethanesulfonamide
CID 95762229
3-[1-(2,4-dichlorophenyl)ethylsulfamoyl]propanoic acid
CID 43095049
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54906241
3-(2,5-dichlorophenyl)sulfonyl-N-propylpropan-1-amine
CID 64641245
N-(5-chloro-2-methoxyphenyl)-3-(propylamino)propane-1-sulfonamide
CID 106059590
1-(2,4-dichlorophenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103864785
N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide
CID 106055514
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
N-(2-chlorophenyl)-3-(propylamino)propane-1-sulfonamide
CID 114141241
4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
CID 116815054
N-[1-(2,4-dimethylphenyl)ethyl]butane-1-sulfonamide
CID 22201065

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide (CID 106031101) is N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide is CCCNCCCS(=O)(=O)NC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide?
The InChIKey is ADXABSAVTQMLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N2O2S/c1-3-7-17-8-4-9-21(19,20)18-11(2)13-6-5-12(15)10-14(13)16/h5-6,10-11,17-18H,3-4,7-9H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide?
N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide has a molecular weight of 353.32 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide is sourced from PubChem (CID 106031101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).