(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C21H26N2O5S2 — CID 92864536

IUPAC(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)S3)cc1OC
InChIInChI=1S/C21H26N2O5S2/c1-5-28-19-8-6-16(10-20(19)27-4)12-22-30(25,26)17-7-9-21-18(11-17)23(15(3)24)13-14(2)29-21/h6-11,14,22H,5,12-13H2,1-4H3/t14-/m1/s1
InChIKeyUYFCPBZIAPCYKX-CQSZACIVSA-N
MW450.58 g/mol
LogP3.42
Rot. Bonds7

About (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 92864536) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID92864536
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)S3)cc1OC
InChIInChI=1S/C21H26N2O5S2/c1-5-28-19-8-6-16(10-20(19)27-4)12-22-30(25,26)17-7-9-21-18(11-17)23(15(3)24)13-14(2)29-21/h6-11,14,22H,5,12-13H2,1-4H3/t14-/m1/s1
InChIKeyUYFCPBZIAPCYKX-CQSZACIVSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide with MolForge

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Related Compounds

4-acetyl-2-methyl-N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 126458754
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935435
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
N-[(3,4-diethoxyphenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 22206204
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550694
N-[(4-ethoxy-3-methoxyphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 20916362
N-[(3,4-diethoxyphenyl)methyl]-4-ethoxybenzenesulfonamide
CID 22206196
2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935288
N-[(4-ethoxy-3-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 110782021
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-2-oxo-3,4-dihydroquinoline-6-sulfonamide
CID 110383196

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 92864536) is (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)S3)cc1OC.
What is the InChIKey of (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is UYFCPBZIAPCYKX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-5-28-19-8-6-16(10-20(19)27-4)12-22-30(25,26)17-7-9-21-18(11-17)23(15(3)24)13-14(2)29-21/h6-11,14,22H,5,12-13H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 450.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 92864536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).