2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide

C20H24FN3O5S2 — CID 55653859

IUPAC2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
SMILESCNC(=O)COc1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C20H24FN3O5S2/c1-22-19(25)13-29-15-7-5-6-14(12-15)23-20(26)17(10-11-30-2)24-31(27,28)18-9-4-3-8-16(18)21/h3-9,12,17,24H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQXSWLURAERWKHI-UHFFFAOYSA-N
MW469.56 g/mol
LogP1.99
Rot. Bonds11

About 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide

2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide (PubChem CID 55653859) has the molecular formula C20H24FN3O5S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
PubChem CID55653859
Molecular FormulaC20H24FN3O5S2
Molecular Weight469.56 g/mol
Exact Mass469.11
IUPAC Name2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide
SMILESCNC(=O)COc1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2F)c1
InChIInChI=1S/C20H24FN3O5S2/c1-22-19(25)13-29-15-7-5-6-14(12-15)23-20(26)17(10-11-30-2)24-31(27,28)18-9-4-3-8-16(18)21/h3-9,12,17,24H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyQXSWLURAERWKHI-UHFFFAOYSA-N
XLogP1.99
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970
N-[2-(3-chlorophenoxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55724599
2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 24687371
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 26873336
N-(4-butylphenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24537921
(2S)-2-(benzenesulfonamido)-N-(3-fluorophenyl)-4-methylsulfanylbutanamide
CID 9412291
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 55335123
N-[4-[[2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]phenyl]furan-2-carboxamide
CID 55504531
N-[3-(2-amino-2-oxoethoxy)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 42939232
(2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 34754046
N-methyl-2-[3-(4-methylsulfanylbutylamino)phenoxy]acetamide
CID 103087507

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide (CID 55653859) is 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide is CNC(=O)COc1cccc(NC(=O)C(CCSC)NS(=O)(=O)c2ccccc2F)c1.
What is the InChIKey of 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
The InChIKey is QXSWLURAERWKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S2/c1-22-19(25)13-29-15-7-5-6-14(12-15)23-20(26)17(10-11-30-2)24-31(27,28)18-9-4-3-8-16(18)21/h3-9,12,17,24H,10-11,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide?
2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide has a molecular weight of 469.56 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)sulfonylamino]-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 55653859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).