N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

C22H16ClFN2O3S — CID 5065909

IUPACN-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O
InChIInChI=1S/C22H16ClFN2O3S/c23-17-3-1-2-4-18(17)25-22(28)15-7-10-20-19(11-15)26(21(27)13-30(20)29)12-14-5-8-16(24)9-6-14/h1-11H,12-13H2,(H,25,28)
InChIKeyFXCRHYVPTYHZKB-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.39
Rot. Bonds4

About N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (PubChem CID 5065909) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
PubChem CID5065909
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC NameN-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O
InChIInChI=1S/C22H16ClFN2O3S/c23-17-3-1-2-4-18(17)25-22(28)15-7-10-20-19(11-15)26(21(27)13-30(20)29)12-14-5-8-16(24)9-6-14/h1-11H,12-13H2,(H,25,28)
InChIKeyFXCRHYVPTYHZKB-UHFFFAOYSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25195469
N-[4-(2-chlorophenyl)sulfanylphenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 47080184
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-(3-fluorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082266
N-(4-chlorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082268
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827
(R)-3-amino-4-chloro-N-(2-(4-(4-fluoro-2-(methylsulfonyl)phenyl)piperazin-1-yl)-2-oxo-1-phenylethyl)benzamide
CID 52944468
N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383411
N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383413
(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383420
N-cyclooctyl-4-(4-fluorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide 1-oxide
CID 3244494
3-acetamido-N-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)sulfanylbenzamide
CID 3402021

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (CID 5065909) is N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is O=C(Nc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2=O.
What is the InChIKey of N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The InChIKey is FXCRHYVPTYHZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c23-17-3-1-2-4-18(17)25-22(28)15-7-10-20-19(11-15)26(21(27)13-30(20)29)12-14-5-8-16(24)9-6-14/h1-11H,12-13H2,(H,25,28).
What are the key properties of N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5065909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).