N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide

C26H27N3O4S — CID 95058673

IUPACN-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC
InChIInChI=1S/C26H27N3O4S/c1-4-17(3)27-26(31)20-11-6-8-12-22(20)28-25(30)18-14-15-23-21(16-18)19-10-7-9-13-24(19)34(32,33)29(23)5-2/h6-17H,4-5H2,1-3H3,(H,27,31)(H,28,30)/t17-/m1/s1
InChIKeyHHLTYNROBMWTFY-QGZVFWFLSA-N
MW477.59 g/mol
LogP4.66
Rot. Bonds6

About N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide

N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (PubChem CID 95058673) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
PubChem CID95058673
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC
InChIInChI=1S/C26H27N3O4S/c1-4-17(3)27-26(31)20-11-6-8-12-22(20)28-25(30)18-14-15-23-21(16-18)19-10-7-9-13-24(19)34(32,33)29(23)5-2/h6-17H,4-5H2,1-3H3,(H,27,31)(H,28,30)/t17-/m1/s1
InChIKeyHHLTYNROBMWTFY-QGZVFWFLSA-N
XLogP4.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(butan-2-ylcarbamoyl)phenyl]-6-methyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 46368463
6-ethyl-5,5-dioxo-N-[2-(piperidine-1-carbonyl)phenyl]benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368482
N-(2,4-dimethylpentan-3-yl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814633
6-ethyl-5,5-dioxo-N-(4-propan-2-yloxyphenyl)benzo[c][1,2]benzothiazine-9-carboxamide
CID 50814654
2-[[2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-propan-2-ylbenzamide
CID 17200786
N-(3,4-dimethylphenyl)-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814649
N-butan-2-yl-2-[(4-methylbenzoyl)amino]benzamide
CID 2942993
N-[(2R)-butan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 893770
N-butan-2-yl-2-[(4-fluorobenzoyl)amino]benzamide
CID 2943228
N-[(2R)-butan-2-yl]-2-[(3-fluorobenzoyl)amino]benzamide
CID 26706214
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 39996052
N-[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]-1-ethylbenzotriazole-5-carboxamide
CID 39996053

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The IUPAC name of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide (CID 95058673) is N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide.
What is the SMILES notation for N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The canonical SMILES for N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC.
What is the InChIKey of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
The InChIKey is HHLTYNROBMWTFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-17(3)27-26(31)20-11-6-8-12-22(20)28-25(30)18-14-15-23-21(16-18)19-10-7-9-13-24(19)34(32,33)29(23)5-2/h6-17H,4-5H2,1-3H3,(H,27,31)(H,28,30)/t17-/m1/s1.
What are the key properties of N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide?
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-6-ethyl-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide is sourced from PubChem (CID 95058673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).