2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide

C15H23ClFN3O3S2 — CID 4788862

IUPAC2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCCN(C)C
InChIInChI=1S/C15H23ClFN3O3S2/c1-20(2)8-7-18-15(21)14(6-9-24-3)19-25(22,23)11-4-5-13(17)12(16)10-11/h4-5,10,14,19H,6-9H2,1-3H3,(H,18,21)
InChIKeyVQYRXJOAGGNRBY-UHFFFAOYSA-N
MW411.95 g/mol
LogP1.56
Rot. Bonds10

About 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide

2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide (PubChem CID 4788862) has the molecular formula C15H23ClFN3O3S2 and a molecular weight of 411.95 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
PubChem CID4788862
Molecular FormulaC15H23ClFN3O3S2
Molecular Weight411.95 g/mol
Exact Mass411.09
IUPAC Name2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCCN(C)C
InChIInChI=1S/C15H23ClFN3O3S2/c1-20(2)8-7-18-15(21)14(6-9-24-3)19-25(22,23)11-4-5-13(17)12(16)10-11/h4-5,10,14,19H,6-9H2,1-3H3,(H,18,21)
InChIKeyVQYRXJOAGGNRBY-UHFFFAOYSA-N
XLogP1.56
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide (CID 4788862) is 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCCN(C)C.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is VQYRXJOAGGNRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN3O3S2/c1-20(2)8-7-18-15(21)14(6-9-24-3)19-25(22,23)11-4-5-13(17)12(16)10-11/h4-5,10,14,19H,6-9H2,1-3H3,(H,18,21).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide has a molecular weight of 411.95 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 4788862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).