N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C14H17N3O4S — CID 122192532

IUPACN-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCC(=O)NCCNC(=O)C1=Cc2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C14H17N3O4S/c1-10(18)15-7-8-16-14(19)12-9-11-5-3-4-6-13(11)22(20,21)17(12)2/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyUDODXCYVXSODAS-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.09
Rot. Bonds4

About N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 122192532) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID122192532
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCC(=O)NCCNC(=O)C1=Cc2ccccc2S(=O)(=O)N1C
InChIInChI=1S/C14H17N3O4S/c1-10(18)15-7-8-16-14(19)12-9-11-5-3-4-6-13(11)22(20,21)17(12)2/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyUDODXCYVXSODAS-UHFFFAOYSA-N
XLogP-0.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 122192532) is N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CC(=O)NCCNC(=O)C1=Cc2ccccc2S(=O)(=O)N1C.
What is the InChIKey of N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is UDODXCYVXSODAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-10(18)15-7-8-16-14(19)12-9-11-5-3-4-6-13(11)22(20,21)17(12)2/h3-6,9H,7-8H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 323.37 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 122192532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).