N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide

C24H21N3O4S — CID 28592245

IUPACN-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccccc2C(N)=O)S1(=O)=O
InChIInChI=1S/C24H21N3O4S/c1-2-27-20-15-9-7-13-18(20)21(16-10-4-3-5-11-16)22(32(27,30)31)24(29)26-19-14-8-6-12-17(19)23(25)28/h3-15H,2H2,1H3,(H2,25,28)(H,26,29)
InChIKeyHWTPBZODWLZUNU-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.35
Rot. Bonds5

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

N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (PubChem CID 28592245) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
PubChem CID28592245
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
SMILESCCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccccc2C(N)=O)S1(=O)=O
InChIInChI=1S/C24H21N3O4S/c1-2-27-20-15-9-7-13-18(20)21(16-10-4-3-5-11-16)22(32(27,30)31)24(29)26-19-14-8-6-12-17(19)23(25)28/h3-15H,2H2,1H3,(H2,25,28)(H,26,29)
InChIKeyHWTPBZODWLZUNU-UHFFFAOYSA-N
XLogP3.35
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592199
ethyl 2-[(1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592107
N-(2,6-diethylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592315
2,2-dioxo-N-(2-phenoxyphenyl)-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592330
1-methyl-2,2-dioxo-N,4-diphenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592084
ethyl 4-[(2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592292
6-chloro-N-(4-ethoxyphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592469
N-(4-ethoxyphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592290
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 95058673
N-(3-acetylphenyl)-2,2-dioxo-4-phenyl-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592321
ethyl 2-[(1-ethyl-6,7-dimethoxy-4-methyl-2,2-dioxo-2λ6,1-benzothiazine-3-carbonyl)amino]benzoate
CID 28592735
2,2-dioxo-4-phenyl-N-(4-phenylmethoxyphenyl)-1-prop-2-enyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592310

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The IUPAC name of N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide (CID 28592245) is N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The canonical SMILES for N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccccc2C(N)=O)S1(=O)=O.
What is the InChIKey of N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
The InChIKey is HWTPBZODWLZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-2-27-20-15-9-7-13-18(20)21(16-10-4-3-5-11-16)22(32(27,30)31)24(29)26-19-14-8-6-12-17(19)23(25)28/h3-15H,2H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide?
N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoylphenyl)-1-ethyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide is sourced from PubChem (CID 28592245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).