N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide

C25H25N3O4S — CID 46368463

IUPACN-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C25H25N3O4S/c1-4-16(2)26-25(30)19-10-5-7-11-21(19)27-24(29)17-13-14-22-20(15-17)18-9-6-8-12-23(18)33(31,32)28(22)3/h5-16H,4H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyFMPBITFGQTVYNO-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.27
Rot. Bonds5

About N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide

N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (PubChem CID 46368463) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
PubChem CID46368463
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C
InChIInChI=1S/C25H25N3O4S/c1-4-16(2)26-25(30)19-10-5-7-11-21(19)27-24(29)17-13-14-22-20(15-17)18-9-6-8-12-23(18)33(31,32)28(22)3/h5-16H,4H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyFMPBITFGQTVYNO-UHFFFAOYSA-N
XLogP4.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 95058673
6-methyl-5,5-dioxo-N-pentan-2-ylbenzo[c][1,2]benzothiazine-9-carboxamide
CID 132654046
6-methyl-N-(2-methylphenyl)-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368408
N-(3-chloro-2-methylphenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368448
6-methyl-5,5-dioxo-N-(4-propan-2-ylphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368417
N-butan-2-yl-2-[(4-methylbenzoyl)amino]benzamide
CID 2942993
N-butan-2-yl-2-[(4-fluorobenzoyl)amino]benzamide
CID 2943228
N-[(2R)-butan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 893770
6-ethyl-5,5-dioxo-N-[2-(piperidine-1-carbonyl)phenyl]benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368482
N-(4-bromo-2-fluorophenyl)-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814629
N-[(2S)-butan-2-yl]-2-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 41454477
N-[(2R)-butan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide
CID 26706214

Frequently Asked Questions

What is the IUPAC name of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The IUPAC name of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (CID 46368463) is N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide.
What is the SMILES notation for N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The canonical SMILES for N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C.
What is the InChIKey of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The InChIKey is FMPBITFGQTVYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-16(2)26-25(30)19-10-5-7-11-21(19)27-24(29)17-13-14-22-20(15-17)18-9-6-8-12-23(18)33(31,32)28(22)3/h5-16H,4H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is sourced from PubChem (CID 46368463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).