(2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C20H24N2O4S2 — CID 92864532

IUPAC(2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)S3)cc1
InChIInChI=1S/C20H24N2O4S2/c1-5-26-17-8-6-16(7-9-17)21(4)28(24,25)18-10-11-20-19(12-18)22(15(3)23)13-14(2)27-20/h6-12,14H,5,13H2,1-4H3/t14-/m1/s1
InChIKeyVPYZBCZIZFJCOL-CQSZACIVSA-N
MW420.56 g/mol
LogP3.76
Rot. Bonds5

About (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

(2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 92864532) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID92864532
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)S3)cc1
InChIInChI=1S/C20H24N2O4S2/c1-5-26-17-8-6-16(7-9-17)21(4)28(24,25)18-10-11-20-19(12-18)22(15(3)23)13-14(2)27-20/h6-12,14H,5,13H2,1-4H3/t14-/m1/s1
InChIKeyVPYZBCZIZFJCOL-CQSZACIVSA-N
XLogP3.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide with MolForge

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Related Compounds

4-acetyl-N-(4-ethoxyphenyl)-N-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283610
1-(2-methyl-6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 22550721
N-(4-ethoxyphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
CID 99705186
N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 92864593
N-(4-ethoxyphenyl)-N-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46341343
2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-methyl-N-phenylacetamide
CID 55346376
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)benzamide
CID 2228680
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 95969458
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 92535115
1-(2-methyl-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 126458902

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 92864532) is (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CCOc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@@H](C)S3)cc1.
What is the InChIKey of (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is VPYZBCZIZFJCOL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-5-26-17-8-6-16(7-9-17)21(4)28(24,25)18-10-11-20-19(12-18)22(15(3)23)13-14(2)27-20/h6-12,14H,5,13H2,1-4H3/t14-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
(2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 420.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-(4-ethoxyphenyl)-N,2-dimethyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 92864532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).