2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide

C23H28FN3O5S — CID 3206858

IUPAC2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O5S/c1-2-21(23(29)25-15-19-7-6-14-32-19)27(18-12-10-17(24)11-13-18)22(28)16-26-33(30,31)20-8-4-3-5-9-20/h3-5,8-13,19,21,26H,2,6-7,14-16H2,1H3,(H,25,29)
InChIKeyYZXQZEWHXYDVGD-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.21
Rot. Bonds10

About 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide

2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 3206858) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide
PubChem CID3206858
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Name2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O5S/c1-2-21(23(29)25-15-19-7-6-14-32-19)27(18-12-10-17(24)11-13-18)22(28)16-26-33(30,31)20-8-4-3-5-9-20/h3-5,8-13,19,21,26H,2,6-7,14-16H2,1H3,(H,25,29)
InChIKeyYZXQZEWHXYDVGD-UHFFFAOYSA-N
XLogP2.21
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{(2-Methoxy-ethyl)-[4-(pyrrolidine-1-sulfonyl)-benzenesulfonyl]-amino}-N-phenyl-acetamide
CID 644798
N-(4-Cyclohexylsulfamoyl-phenyl)-2-morpholin-4-yl-acetamide
CID 647448
2-[[2-(4-Fluoro-benzenesulfonylamino)-acetyl]-(tetrahydro-furan-2-ylmethyl)-amino]-pentanoic acid cyclohexylamide
CID 649739
2-(3-fluoro-N-methylsulfonylanilino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 1006632
2-[(2-fluorophenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2594456
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-(2-morpholin-4-ylphenyl)acetamide
CID 2677684
N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}tetrahydro-2-furancarboxamide
CID 2971240
N-[4-(butan-2-ylsulfamoyl)phenyl]oxolane-2-carboxamide
CID 3155135
N-Phenyl-2-((tetrahydro-furan-2-ylmethyl)-{4-[(tetrahydro-furan-2-ylmethyl)-sulfamoyl]-benzenesulfonyl}-amino)-acetamide
CID 3202224
2-[(4-sec-Butylsulfamoyl-benzenesulfonyl)-(tetrahydro-furan-2-ylmethyl)-amino]-N-phenyl-acetamide
CID 3202225
N-{4-[(dipropylamino)sulfonyl]phenyl}tetrahydro-2-furancarboxamide
CID 3987088
N-[4-(hexylsulfamoyl)phenyl]oxolane-2-carboxamide
CID 5132730

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide (CID 3206858) is 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide is CCC(C(=O)NCC1CCCO1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is YZXQZEWHXYDVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-2-21(23(29)25-15-19-7-6-14-32-19)27(18-12-10-17(24)11-13-18)22(28)16-26-33(30,31)20-8-4-3-5-9-20/h3-5,8-13,19,21,26H,2,6-7,14-16H2,1H3,(H,25,29).
What are the key properties of 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide?
2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 477.56 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzenesulfonamido)acetyl]-4-fluoroanilino)-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 3206858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).