4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C24H21ClN2O2S — CID 4086767

IUPAC4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C24H21ClN2O2S/c25-20-9-6-17(7-10-20)12-13-26-24(29)19-8-11-22-21(14-19)27(23(28)16-30-22)15-18-4-2-1-3-5-18/h1-11,14H,12-13,15-16H2,(H,26,29)
InChIKeyARFLGFSYIXXGDL-UHFFFAOYSA-N
MW436.96 g/mol
LogP4.95
Rot. Bonds6

About 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide

4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 4086767) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID4086767
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIInChI=1S/C24H21ClN2O2S/c25-20-9-6-17(7-10-20)12-13-26-24(29)19-8-11-22-21(14-19)27(23(28)16-30-22)15-18-4-2-1-3-5-18/h1-11,14H,12-13,15-16H2,(H,26,29)
InChIKeyARFLGFSYIXXGDL-UHFFFAOYSA-N
XLogP4.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 12e
CID 16049170
4-{(E)-[4-(3-chlorobenzyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 16189332
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-[4-[2-(7-chloro-3,4-dihydro-2H-quinolin-1-yl)ethyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 164625772

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 4086767) is 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2.
What is the InChIKey of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is ARFLGFSYIXXGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c25-20-9-6-17(7-10-20)12-13-26-24(29)19-8-11-22-21(14-19)27(23(28)16-30-22)15-18-4-2-1-3-5-18/h1-11,14H,12-13,15-16H2,(H,26,29).
What are the key properties of 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 436.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4086767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).