(3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C14H12FN3O3S — CID 92711866

IUPAC(3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1Nc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C14H12FN3O3S/c15-9-4-3-5-10(8-9)16-14(19)13-17-11-6-1-2-7-12(11)22(20,21)18-13/h1-8,13,17-18H,(H,16,19)/t13-/m0/s1
InChIKeyUBBQBLIPPLQKOC-ZDUSSCGKSA-N
MW321.33 g/mol
LogP1.49
Rot. Bonds2

About (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

(3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 92711866) has the molecular formula C14H12FN3O3S and a molecular weight of 321.33 g/mol. Its IUPAC name is (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID92711866
Molecular FormulaC14H12FN3O3S
Molecular Weight321.33 g/mol
Exact Mass321.06
IUPAC Name(3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1Nc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C14H12FN3O3S/c15-9-4-3-5-10(8-9)16-14(19)13-17-11-6-1-2-7-12(11)22(20,21)18-13/h1-8,13,17-18H,(H,16,19)/t13-/m0/s1
InChIKeyUBBQBLIPPLQKOC-ZDUSSCGKSA-N
XLogP1.49
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylsulfanylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 20964978
(3R)-N-(2,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 92711869
(3R)-7-chloro-N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 93069254
(3R)-N-(2,6-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95058977
N-(4-fluorophenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086420
(3S)-N-(2-carbamoylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 93069214
(3S)-N-(2,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584679
(3S)-N-(3-ethylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074060
N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086430
N-(3-fluorophenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 50790598
trans-(1S,3S)-1-N,3-N-bis(3-fluorophenyl)cyclohexane-1,3-dicarboxamide
CID 7832111
(1R,5R)-N-(3-fluorophenyl)-3-azabicyclo[3.2.1]octane-8-carboxamide
CID 98779497

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 92711866) is (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is O=C(Nc1cccc(F)c1)[C@H]1Nc2ccccc2S(=O)(=O)N1.
What is the InChIKey of (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is UBBQBLIPPLQKOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12FN3O3S/c15-9-4-3-5-10(8-9)16-14(19)13-17-11-6-1-2-7-12(11)22(20,21)18-13/h1-8,13,17-18H,(H,16,19)/t13-/m0/s1.
What are the key properties of (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
(3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 321.33 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 92711866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).