N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide

C21H16F3N3O5S — CID 168838355

IUPACN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1cc[nH]c(=O)c1
InChIInChI=1S/C21H16F3N3O5S/c22-21(23,24)14-1-4-16(5-2-14)27-9-10-32-17-6-3-15(12-18(17)33(27,30)31)26-20(29)13-7-8-25-19(28)11-13/h1-8,11-12H,9-10H2,(H,25,28)(H,26,29)
InChIKeyRNULLGOFPIZLFU-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.23
Rot. Bonds3

About N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide

N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide (PubChem CID 168838355) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide
PubChem CID168838355
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC NameN-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1cc[nH]c(=O)c1
InChIInChI=1S/C21H16F3N3O5S/c22-21(23,24)14-1-4-16(5-2-14)27-9-10-32-17-6-3-15(12-18(17)33(27,30)31)26-20(29)13-7-8-25-19(28)11-13/h1-8,11-12H,9-10H2,(H,25,28)(H,26,29)
InChIKeyRNULLGOFPIZLFU-UHFFFAOYSA-N
XLogP3.23
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-4-fluoropyridine-3-carboxamide
CID 168838408
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-(hydroxymethyl)-1,3-thiazole-4-carboxamide
CID 168838370
N-[1,1-dihydroxy-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ4,2-benzoxathiazepin-8-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166747826
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)benzamide
CID 110412476
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-(trifluoromethyl)benzamide
CID 18571570
2-[1,1,3-trioxo-6-[[4-(trifluoromethyl)benzoyl]amino]-1,2-benzothiazol-2-yl]acetic acid
CID 10502630
4-(2-oxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 110860885
1,1-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-thiazinane-4-carboxamide
CID 56583962
N-[3-(trifluoromethyl)phenyl]-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996594
6-methyl-5,5-dioxo-N-[4-(trifluoromethyl)phenyl]benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368471
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4071661

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide?
The IUPAC name of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide (CID 168838355) is N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide.
What is the SMILES notation for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide?
The canonical SMILES for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)S(=O)(=O)N(c1ccc(C(F)(F)F)cc1)CCO2)c1cc[nH]c(=O)c1.
What is the InChIKey of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide?
The InChIKey is RNULLGOFPIZLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c22-21(23,24)14-1-4-16(5-2-14)27-9-10-32-17-6-3-15(12-18(17)33(27,30)31)26-20(29)13-7-8-25-19(28)11-13/h1-8,11-12H,9-10H2,(H,25,28)(H,26,29).
What are the key properties of N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide?
N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide has a molecular weight of 479.44 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dioxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-5,1λ6,2-benzoxathiazepin-8-yl]-2-oxo-1H-pyridine-4-carboxamide is sourced from PubChem (CID 168838355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).