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

C25H24N2O4S2 — CID 142502397

IUPAC4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H24N2O4S2/c1-17(19-8-11-21(12-9-19)33(2,30)31)26-25(29)20-10-13-23-22(14-20)27(24(28)16-32-23)15-18-6-4-3-5-7-18/h3-14,17H,15-16H2,1-2H3,(H,26,29)
InChIKeyJROCRBAPRABREJ-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.22
Rot. Bonds6

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

4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 142502397) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID142502397
Molecular FormulaC25H24N2O4S2
Molecular Weight480.61 g/mol
Exact Mass480.12
IUPAC Name4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H24N2O4S2/c1-17(19-8-11-21(12-9-19)33(2,30)31)26-25(29)20-10-13-23-22(14-20)27(24(28)16-32-23)15-18-6-4-3-5-7-18/h3-14,17H,15-16H2,1-2H3,(H,26,29)
InChIKeyJROCRBAPRABREJ-UHFFFAOYSA-N
XLogP4.22
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
4-benzyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876233
4-benzyl-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4090601
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 55542327
1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92667887
1-benzyl-N-[1-(4-fluorophenyl)ethyl]-2-oxo-3H-indole-5-carboxamide
CID 71840648
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
3-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]-4-phenylmethoxybenzamide
CID 55433266
1-benzyl-2-oxo-N-propan-2-yl-3H-indole-5-carboxamide
CID 71840675
4-[(2,6-dichlorophenyl)methyl]-3-oxo-N-phenyl-1,4-benzothiazine-6-carboxamide
CID 129162121
N-cyclooctyl-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4156781

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 142502397) is 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is CC(NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is JROCRBAPRABREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-17(19-8-11-21(12-9-19)33(2,30)31)26-25(29)20-10-13-23-22(14-20)27(24(28)16-32-23)15-18-6-4-3-5-7-18/h3-14,17H,15-16H2,1-2H3,(H,26,29).
What are the key properties of 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 142502397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).