N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide

C18H27FN2O5S2 — CID 55358415

IUPACN-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
SMILESCCCN(C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27FN2O5S2/c1-3-11-21(16-10-13-27(23,24)14-16)18(22)5-4-12-20(2)28(25,26)17-8-6-15(19)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3
InChIKeyPLOIJYKAXRJIGO-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.65
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide

N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide (PubChem CID 55358415) has the molecular formula C18H27FN2O5S2 and a molecular weight of 434.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
PubChem CID55358415
Molecular FormulaC18H27FN2O5S2
Molecular Weight434.56 g/mol
Exact Mass434.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
SMILESCCCN(C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H27FN2O5S2/c1-3-11-21(16-10-13-27(23,24)14-16)18(22)5-4-12-20(2)28(25,26)17-8-6-15(19)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3
InChIKeyPLOIJYKAXRJIGO-UHFFFAOYSA-N
XLogP1.65
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-3-[4-(diethylsulfamoyl)phenyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55508263
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
4-amino-N-(1,1-dioxothiolan-3-yl)-N-propylpentanamide;hydrochloride
CID 120559052
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113126878
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylpropanamide
CID 42997168
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
N-(1,1-dioxothiolan-3-yl)-2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 24981760
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid
CID 119954928
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide (CID 55358415) is N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide is CCCN(C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide?
The InChIKey is PLOIJYKAXRJIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O5S2/c1-3-11-21(16-10-13-27(23,24)14-16)18(22)5-4-12-20(2)28(25,26)17-8-6-15(19)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide?
N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide has a molecular weight of 434.56 g/mol, XLogP of 1.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide is sourced from PubChem (CID 55358415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).