N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide

C18H22F2N2O4S — CID 55540424

IUPACN-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(NCCCC(=O)N(C1CC1)C1CCS(=O)(=O)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N2O4S/c19-12-3-6-15(16(20)10-12)18(24)21-8-1-2-17(23)22(13-4-5-13)14-7-9-27(25,26)11-14/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,21,24)
InChIKeyKCFKUXQJVCWKLQ-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.65
Rot. Bonds7

About N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 55540424) has the molecular formula C18H22F2N2O4S and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID55540424
Molecular FormulaC18H22F2N2O4S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC NameN-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(NCCCC(=O)N(C1CC1)C1CCS(=O)(=O)C1)c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N2O4S/c19-12-3-6-15(16(20)10-12)18(24)21-8-1-2-17(23)22(13-4-5-13)14-7-9-27(25,26)11-14/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,21,24)
InChIKeyKCFKUXQJVCWKLQ-UHFFFAOYSA-N
XLogP1.65
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-[methyl-(4-methylcyclohexyl)amino]-4-oxobutyl]benzamide
CID 32917114
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-fluoro-2-methylbenzamide
CID 75868233
N-[4-[1-(4-chlorophenyl)ethyl-cyclopropylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55594328
N-[4-(cyclopentylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 17487252
2,4-difluoro-N-[4-[2-hydroxyethyl(methyl)amino]-4-oxobutyl]benzamide
CID 110886148
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 60605416
2,4-difluoro-N-[4-[(4-fluorophenyl)methyl-methylamino]-4-oxobutyl]benzamide
CID 51192745
N-[3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55560963
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-fluorobenzamide
CID 25471531
4-chloro-N-[4-[dimethylamino-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]benzamide
CID 154747651
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3,5-difluorobenzamide
CID 42940163

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide (CID 55540424) is N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide is O=C(NCCCC(=O)N(C1CC1)C1CCS(=O)(=O)C1)c1ccc(F)cc1F.
What is the InChIKey of N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is KCFKUXQJVCWKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O4S/c19-12-3-6-15(16(20)10-12)18(24)21-8-1-2-17(23)22(13-4-5-13)14-7-9-27(25,26)11-14/h3,6,10,13-14H,1-2,4-5,7-9,11H2,(H,21,24).
What are the key properties of N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 400.45 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 55540424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).