2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium

C15H24ClFN3O3S2+ — CID 7999730

IUPAC2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCC[NH+](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)/p+1/t14-/m1/s1
InChIKeyVQYRXJOAGGNRBY-CQSZACIVSA-O
MW412.96 g/mol
LogP0.14
Rot. Bonds10

About 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium

2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium (PubChem CID 7999730) has the molecular formula C15H24ClFN3O3S2+ and a molecular weight of 412.96 g/mol. Its IUPAC name is 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium
PubChem CID7999730
Molecular FormulaC15H24ClFN3O3S2+
Molecular Weight412.96 g/mol
Exact Mass412.09
IUPAC Name2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCC[NH+](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)/p+1/t14-/m1/s1
InChIKeyVQYRXJOAGGNRBY-CQSZACIVSA-O
XLogP0.14
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium (CID 7999730) is 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium is CSCC[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCC[NH+](C)C.
What is the InChIKey of 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium?
The InChIKey is VQYRXJOAGGNRBY-CQSZACIVSA-O. 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)/p+1/t14-/m1/s1.
What are the key properties of 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium?
2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium has a molecular weight of 412.96 g/mol, XLogP of 0.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7999730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).