(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C19H22N2O5S2 — CID 92864479

IUPAC(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@H](C)S3)cc1OC
InChIInChI=1S/C19H22N2O5S2/c1-12-11-21(13(2)22)16-10-15(6-8-19(16)27-12)28(23,24)20-14-5-7-17(25-3)18(9-14)26-4/h5-10,12,20H,11H2,1-4H3/t12-/m0/s1
InChIKeyCHMYGZLWPCKGHI-LBPRGKRZSA-N
MW422.53 g/mol
LogP3.35
Rot. Bonds5

About (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 92864479) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID92864479
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@H](C)S3)cc1OC
InChIInChI=1S/C19H22N2O5S2/c1-12-11-21(13(2)22)16-10-15(6-8-19(16)27-12)28(23,24)20-14-5-7-17(25-3)18(9-14)26-4/h5-10,12,20H,11H2,1-4H3/t12-/m0/s1
InChIKeyCHMYGZLWPCKGHI-LBPRGKRZSA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 126459589
4-acetyl-N-(3-acetylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550694
4-acetyl-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550690
(2R)-4-acetyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864536
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
4-acetyl-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22550677
4-acetyl-N-(3,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-7-sulfonamide
CID 83272205
1-(2-methyl-6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 22550721
1-(cyclopropanecarbonyl)-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-5-sulfonamide
CID 15990690
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 7498773
(2S)-4-(cyclopropanecarbonyl)-2-methyl-N-(2,4,6-trimethylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 92864616

Frequently Asked Questions

What is the IUPAC name of (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 92864479) is (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)C[C@H](C)S3)cc1OC.
What is the InChIKey of (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is CHMYGZLWPCKGHI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-12-11-21(13(2)22)16-10-15(6-8-19(16)27-12)28(23,24)20-14-5-7-17(25-3)18(9-14)26-4/h5-10,12,20H,11H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
(2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 422.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-acetyl-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 92864479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).