2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide

C18H16F3N3O4S — CID 146301336

IUPAC2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC(O)C1)CN2
InChIInChI=1S/C18H16F3N3O4S/c19-13-4-10(5-14(20)17(13)21)23-18(26)9-1-2-15-16(3-9)29(27,28)24(8-22-15)11-6-12(25)7-11/h1-5,11-12,22,25H,6-8H2,(H,23,26)
InChIKeyDCUFGUADLJNHMW-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.25
Rot. Bonds3

About 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide

2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146301336) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID146301336
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC(O)C1)CN2
InChIInChI=1S/C18H16F3N3O4S/c19-13-4-10(5-14(20)17(13)21)23-18(26)9-1-2-15-16(3-9)29(27,28)24(8-22-15)11-6-12(25)7-11/h1-5,11-12,22,25H,6-8H2,(H,23,26)
InChIKeyDCUFGUADLJNHMW-UHFFFAOYSA-N
XLogP2.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301476
11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide
CID 146301494
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326
1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301247
2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide
CID 146304042
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
4-chloro-3-[(3S,5R)-3,5-dihydroxycyclohexyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397361
2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide
CID 146301381
1,1-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263
tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
CID 146301240

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 146301336) is 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N(C1CC(O)C1)CN2.
What is the InChIKey of 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is DCUFGUADLJNHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c19-13-4-10(5-14(20)17(13)21)23-18(26)9-1-2-15-16(3-9)29(27,28)24(8-22-15)11-6-12(25)7-11/h1-5,11-12,22,25H,6-8H2,(H,23,26).
What are the key properties of 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide?
2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146301336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).