(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine

C26H27NO4S3 — CID 139038325

IUPAC(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine
SMILESCc1ccc(S(=O)(=O)/C=C2/Sc3ccccc3[C@@H](C(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4S3/c1-18(2)26-23-7-5-6-8-24(23)32-25(17-33(28,29)21-13-9-19(3)10-14-21)27(26)34(30,31)22-15-11-20(4)12-16-22/h5-18,26H,1-4H3/b25-17+/t26-/m1/s1
InChIKeySGDQFLUPNCIXQI-SIYKBWGXSA-N
MW513.71 g/mol
LogP6.07
Rot. Bonds5

About (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine

(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine (PubChem CID 139038325) has the molecular formula C26H27NO4S3 and a molecular weight of 513.71 g/mol. Its IUPAC name is (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine.

Molecular Properties

Compound Name(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine
PubChem CID139038325
Molecular FormulaC26H27NO4S3
Molecular Weight513.71 g/mol
Exact Mass513.11
IUPAC Name(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine
SMILESCc1ccc(S(=O)(=O)/C=C2/Sc3ccccc3[C@@H](C(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4S3/c1-18(2)26-23-7-5-6-8-24(23)32-25(17-33(28,29)21-13-9-19(3)10-14-21)27(26)34(30,31)22-15-11-20(4)12-16-22/h5-18,26H,1-4H3/b25-17+/t26-/m1/s1
InChIKeySGDQFLUPNCIXQI-SIYKBWGXSA-N
XLogP6.07
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486669
(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486671
3-methyl-4-(4-methylphenyl)sulfonyl-N-propan-2-yl-3H-1,4-benzothiazin-2-imine
CID 146162114
dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
CID 42644994
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
CID 101070988
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992

Frequently Asked Questions

What is the IUPAC name of (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine?
The IUPAC name of (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine (CID 139038325) is (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine.
What is the SMILES notation for (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine?
The canonical SMILES for (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine is Cc1ccc(S(=O)(=O)/C=C2/Sc3ccccc3[C@@H](C(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine?
The InChIKey is SGDQFLUPNCIXQI-SIYKBWGXSA-N. The full InChI is InChI=1S/C26H27NO4S3/c1-18(2)26-23-7-5-6-8-24(23)32-25(17-33(28,29)21-13-9-19(3)10-14-21)27(26)34(30,31)22-15-11-20(4)12-16-22/h5-18,26H,1-4H3/b25-17+/t26-/m1/s1.
What are the key properties of (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine?
(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine has a molecular weight of 513.71 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine is sourced from PubChem (CID 139038325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).