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

C19H22ClFN2O4S2 — CID 55724599

IUPACN-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C19H22ClFN2O4S2/c1-28-12-9-17(23-29(25,26)18-8-3-2-7-16(18)21)19(24)22-10-11-27-15-6-4-5-14(20)13-15/h2-8,13,17,23H,9-12H2,1H3,(H,22,24)
InChIKeyYJUTZEOSBYPDJX-UHFFFAOYSA-N
MW460.98 g/mol
LogP3.07
Rot. Bonds11

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

N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 55724599) has the molecular formula C19H22ClFN2O4S2 and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID55724599
Molecular FormulaC19H22ClFN2O4S2
Molecular Weight460.98 g/mol
Exact Mass460.07
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C19H22ClFN2O4S2/c1-28-12-9-17(23-29(25,26)18-8-3-2-7-16(18)21)19(24)22-10-11-27-15-6-4-5-14(20)13-15/h2-8,13,17,23H,9-12H2,1H3,(H,22,24)
InChIKeyYJUTZEOSBYPDJX-UHFFFAOYSA-N
XLogP3.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[1-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55333434
2-[(2,5-dichlorophenyl)sulfonylamino]-N-[2-(2-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 43017438
2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
CID 55653859
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(4-fluorophenoxy)butyl]-4-methylsulfanylbutanamide
CID 43060845
2-[(2-fluorophenyl)sulfonylamino]-N-[(6-methoxynaphthalen-2-yl)methyl]-4-methylsulfanylbutanamide
CID 24598971
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55340951
2-[(2-fluorophenyl)sulfonylamino]-N-[(3-methoxy-4-propoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 55638144
N-[3-(2-fluoro-N-methylanilino)propyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55954994
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(thiophen-3-ylmethyl)butanamide
CID 55689276
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 55724599) is N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is YJUTZEOSBYPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4S2/c1-28-12-9-17(23-29(25,26)18-8-3-2-7-16(18)21)19(24)22-10-11-27-15-6-4-5-14(20)13-15/h2-8,13,17,23H,9-12H2,1H3,(H,22,24).
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide?
N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 460.98 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55724599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).