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

C15H23ClFN3O3S2 — CID 7999734

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](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)/t14-/m0/s1
InChIKeyVQYRXJOAGGNRBY-AWEZNQCLSA-N
MW411.95 g/mol
LogP1.56
Rot. Bonds10

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

(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide (PubChem CID 7999734) has the molecular formula C15H23ClFN3O3S2 and a molecular weight of 411.95 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
PubChem CID7999734
Molecular FormulaC15H23ClFN3O3S2
Molecular Weight411.95 g/mol
Exact Mass411.09
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](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)/t14-/m0/s1
InChIKeyVQYRXJOAGGNRBY-AWEZNQCLSA-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 (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide (CID 7999734) is (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide is CSCC[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)NCCN(C)C.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
The InChIKey is VQYRXJOAGGNRBY-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide?
(2S)-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 (2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 7999734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).