4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide

C13H17FN2O4S — CID 62680785

IUPAC4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
SMILESNc1ccc(C(=O)N(CCO)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C13H17FN2O4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8,15H2
InChIKeyXHRRFESNAZOQRG-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.03
Rot. Bonds4

About 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide

4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide (PubChem CID 62680785) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
PubChem CID62680785
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
SMILESNc1ccc(C(=O)N(CCO)C2CCS(=O)(=O)C2)cc1F
InChIInChI=1S/C13H17FN2O4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8,15H2
InChIKeyXHRRFESNAZOQRG-UHFFFAOYSA-N
XLogP0.03
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 63110320
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
3-amino-4-fluoro-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 61115533
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-butyl-3-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 55507710
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70721723
4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
CID 95143047
4-amino-3-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 62678688

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide (CID 62680785) is 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide is Nc1ccc(C(=O)N(CCO)C2CCS(=O)(=O)C2)cc1F.
What is the InChIKey of 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide?
The InChIKey is XHRRFESNAZOQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8,15H2.
What are the key properties of 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide?
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide has a molecular weight of 316.35 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 62680785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).