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

C13H17FN2O4S — CID 63110320

IUPAC2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
SMILESNc1cc(F)ccc1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O4S/c14-9-1-2-11(12(15)7-9)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8,15H2
InChIKeyOPWOHVUKSPZFBE-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.03
Rot. Bonds4

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

2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide (PubChem CID 63110320) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
PubChem CID63110320
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
SMILESNc1cc(F)ccc1C(=O)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H17FN2O4S/c14-9-1-2-11(12(15)7-9)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8,15H2
InChIKeyOPWOHVUKSPZFBE-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-methylbenzamide
CID 63110270
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
2-amino-N-cyclobutyl-5-fluoro-N-(2-hydroxyethyl)benzamide
CID 102858956
2-amino-N-cyclopropyl-N-ethyl-4-fluorobenzamide
CID 63109697
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 41489084
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742706
N-cyclopentyl-4-fluoro-N-(2-hydroxyethyl)-2-iodobenzamide
CID 103863295
2-amino-N-cyclopropyl-4-fluoro-N-(2-methylpropyl)benzamide
CID 63110252
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682
5-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-fluorobenzamide
CID 61112675

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide (CID 63110320) is 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide is Nc1cc(F)ccc1C(=O)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide?
The InChIKey is OPWOHVUKSPZFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c14-9-1-2-11(12(15)7-9)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 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide?
2-amino-N-(1,1-dioxothiolan-3-yl)-4-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 2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 63110320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).