2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide

C16H14F3N3O3S — CID 146304042

IUPAC2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)N(CCO)CN2
InChIInChI=1S/C16H14F3N3O3S/c17-11-6-10(7-12(18)15(11)19)21-16(24)9-1-2-13-14(5-9)26(25)22(3-4-23)8-20-13/h1-2,5-7,20,23H,3-4,8H2,(H,21,24)
InChIKeyDJPGWZFHTGEOHI-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.06
Rot. Bonds4

About 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide

2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146304042) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide
PubChem CID146304042
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)N(CCO)CN2
InChIInChI=1S/C16H14F3N3O3S/c17-11-6-10(7-12(18)15(11)19)21-16(24)9-1-2-13-14(5-9)26(25)22(3-4-23)8-20-13/h1-2,5-7,20,23H,3-4,8H2,(H,21,24)
InChIKeyDJPGWZFHTGEOHI-UHFFFAOYSA-N
XLogP2.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
CID 146304050
2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide
CID 146304039
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
4-fluoro-3-(4-hydroxybutylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 121364144
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
4-amino-3-(2-hydroxyethylsulfamoyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 146301245
N-(3,4-difluorophenyl)-8-oxo-8λ4-thia-1,9-diazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-5-carboxamide
CID 146311987
N-(2,3-dihydro-1H-indol-5-yl)-3,4,5-trifluorobenzamide
CID 63252893
2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301476
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide (CID 146304042) is 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)N(CCO)CN2.
What is the InChIKey of 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is DJPGWZFHTGEOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c17-11-6-10(7-12(18)15(11)19)21-16(24)9-1-2-13-14(5-9)26(25)22(3-4-23)8-20-13/h1-2,5-7,20,23H,3-4,8H2,(H,21,24).
What are the key properties of 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide?
2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 385.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146304042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).