(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine

C29H31NO4S3 — CID 101486669

IUPAC(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
SMILESCc1ccc(S(=O)(=O)/C=C2\Sc3ccccc3[C@@H](C3CCCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO4S3/c1-21-12-16-24(17-13-21)36(31,32)20-28-30(37(33,34)25-18-14-22(2)15-19-25)29(23-8-4-3-5-9-23)26-10-6-7-11-27(26)35-28/h6-7,10-20,23,29H,3-5,8-9H2,1-2H3/b28-20-/t29-/m1/s1
InChIKeyBDLQNSKTRASPLN-OSLXPSNISA-N
MW553.77 g/mol
LogP6.99
Rot. Bonds5

About (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine

(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine (PubChem CID 101486669) has the molecular formula C29H31NO4S3 and a molecular weight of 553.77 g/mol. Its IUPAC name is (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine.

Molecular Properties

Compound Name(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
PubChem CID101486669
Molecular FormulaC29H31NO4S3
Molecular Weight553.77 g/mol
Exact Mass553.14
IUPAC Name(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
SMILESCc1ccc(S(=O)(=O)/C=C2\Sc3ccccc3[C@@H](C3CCCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H31NO4S3/c1-21-12-16-24(17-13-21)36(31,32)20-28-30(37(33,34)25-18-14-22(2)15-19-25)29(23-8-4-3-5-9-23)26-10-6-7-11-27(26)35-28/h6-7,10-20,23,29H,3-5,8-9H2,1-2H3/b28-20-/t29-/m1/s1
InChIKeyBDLQNSKTRASPLN-OSLXPSNISA-N
XLogP6.99
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine with MolForge

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Related Compounds

(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine
CID 139038325
(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486671
(5aR,10aR)-11-(4-methylphenyl)sulfonyl-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazine
CID 44597020
(3aR,9aR)-9-(4-methylphenyl)sulfonyl-2,3,3a,9a-tetrahydro-1H-cyclopenta[b][1,4]benzothiazine
CID 44598734
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylazepane
CID 53096111
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
CID 11111578
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 102055855
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40987349

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
The IUPAC name of (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine (CID 101486669) is (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine.
What is the SMILES notation for (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
The canonical SMILES for (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine is Cc1ccc(S(=O)(=O)/C=C2\Sc3ccccc3[C@@H](C3CCCCC3)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
The InChIKey is BDLQNSKTRASPLN-OSLXPSNISA-N. The full InChI is InChI=1S/C29H31NO4S3/c1-21-12-16-24(17-13-21)36(31,32)20-28-30(37(33,34)25-18-14-22(2)15-19-25)29(23-8-4-3-5-9-23)26-10-6-7-11-27(26)35-28/h6-7,10-20,23,29H,3-5,8-9H2,1-2H3/b28-20-/t29-/m1/s1.
What are the key properties of (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine?
(2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine has a molecular weight of 553.77 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4R)-4-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine is sourced from PubChem (CID 101486669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).