2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide

C14H18FN3O4S — CID 75117772

IUPAC2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
SMILESCC(NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FN3O4S/c1-9(13(19)17-11-4-2-10(15)3-5-11)16-14(20)18-12-6-7-23(21,22)8-12/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyURYZZJFVJWVSRV-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.64
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide (PubChem CID 75117772) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
PubChem CID75117772
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide
SMILESCC(NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C14H18FN3O4S/c1-9(13(19)17-11-4-2-10(15)3-5-11)16-14(20)18-12-6-7-23(21,22)8-12/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyURYZZJFVJWVSRV-UHFFFAOYSA-N
XLogP0.64
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-methoxyphenyl)propanamide
CID 75117674
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 75117733
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718279
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanamide
CID 51718280
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
(2S,3R)-N-(4-chlorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylpentanamide
CID 39338008
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methyl-N-phenylpentanamide
CID 42655176
N-[4-[(1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]propanamide
CID 102566392
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
(2S)-N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]propanamide
CID 45495943

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide (CID 75117772) is 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide is CC(NC(=O)NC1CCS(=O)(=O)C1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide?
The InChIKey is URYZZJFVJWVSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O4S/c1-9(13(19)17-11-4-2-10(15)3-5-11)16-14(20)18-12-6-7-23(21,22)8-12/h2-5,9,12H,6-8H2,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide?
2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide has a molecular weight of 343.38 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 75117772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).