2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

C20H21ClN2O4S2 — CID 55552465

IUPAC2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C20H21ClN2O4S2/c1-12(13-4-7-15(8-5-13)29(3,26)27)23(2)19(24)11-18-20(25)22-16-10-14(21)6-9-17(16)28-18/h4-10,12,18H,11H2,1-3H3,(H,22,25)
InChIKeyHPRVKTHYZIQQIZ-UHFFFAOYSA-N
MW452.99 g/mol
LogP3.77
Rot. Bonds5

About 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 55552465) has the molecular formula C20H21ClN2O4S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID55552465
Molecular FormulaC20H21ClN2O4S2
Molecular Weight452.99 g/mol
Exact Mass452.06
IUPAC Name2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CC1Sc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C20H21ClN2O4S2/c1-12(13-4-7-15(8-5-13)29(3,26)27)23(2)19(24)11-18-20(25)22-16-10-14(21)6-9-17(16)28-18/h4-10,12,18H,11H2,1-3H3,(H,22,25)
InChIKeyHPRVKTHYZIQQIZ-UHFFFAOYSA-N
XLogP3.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 55552465) is 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CC1Sc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is HPRVKTHYZIQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S2/c1-12(13-4-7-15(8-5-13)29(3,26)27)23(2)19(24)11-18-20(25)22-16-10-14(21)6-9-17(16)28-18/h4-10,12,18H,11H2,1-3H3,(H,22,25).
What are the key properties of 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 452.99 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 55552465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).