6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

C25H23ClN2O4S — CID 28592469

IUPAC6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(CC)S2(=O)=O)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-3-28-22-15-10-18(26)16-21(22)23(17-8-6-5-7-9-17)24(33(28,30)31)25(29)27-19-11-13-20(14-12-19)32-4-2/h5-16H,3-4H2,1-2H3,(H,27,29)
InChIKeyBBVNHUWQWRTKRG-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.31
Rot. Bonds6

About 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592469) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592469
Molecular FormulaC25H23ClN2O4S
Molecular Weight482.99 g/mol
Exact Mass482.11
IUPAC Name6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(CC)S2(=O)=O)cc1
InChIInChI=1S/C25H23ClN2O4S/c1-3-28-22-15-10-18(26)16-21(22)23(17-8-6-5-7-9-17)24(33(28,30)31)25(29)27-19-11-13-20(14-12-19)32-4-2/h5-16H,3-4H2,1-2H3,(H,27,29)
InChIKeyBBVNHUWQWRTKRG-UHFFFAOYSA-N
XLogP5.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389
2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592310
6-chloro-N-(2,4-difluorophenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592572
ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592292
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
6-chloro-1-methyl-2,2-dioxo-4-phenyl-N-(2-phenylsulfanylphenyl)-2λ6,1-benzothiazine-3-carboxamide
CID 43883014
2-(4-chlorophenyl)-N-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 3128623
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
2-[6-chloro-4-(2-fluorophenyl)-1,1-dioxo-1λ6,2,3-benzothiadiazin-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 46354121
1-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890719
1-[(4-chlorophenyl)methyl]-3-(4-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594259

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592469) is 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is CCOc1ccc(NC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(CC)S2(=O)=O)cc1.
What is the InChIKey of 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is BBVNHUWQWRTKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-3-28-22-15-10-18(26)16-21(22)23(17-8-6-5-7-9-17)24(33(28,30)31)25(29)27-19-11-13-20(14-12-19)32-4-2/h5-16H,3-4H2,1-2H3,(H,27,29).
What are the key properties of 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).