dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate

C26H23NO6S2 — CID 42644994

IUPACdimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)c2ccccc2S1
InChIInChI=1S/C26H23NO6S2/c1-17-13-15-19(16-14-17)35(30,31)27-22(18-9-5-4-6-10-18)20-11-7-8-12-21(20)34-24(26(29)33-3)23(27)25(28)32-2/h4-16,22H,1-3H3/t22-/m1/s1
InChIKeyAQLQLQNQYNAPPT-JOCHJYFZSA-N
MW509.61 g/mol
LogP4.44
Rot. Bonds5

About dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate

dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate (PubChem CID 42644994) has the molecular formula C26H23NO6S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
PubChem CID42644994
Molecular FormulaC26H23NO6S2
Molecular Weight509.61 g/mol
Exact Mass509.10
IUPAC Namedimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)c2ccccc2S1
InChIInChI=1S/C26H23NO6S2/c1-17-13-15-19(16-14-17)35(30,31)27-22(18-9-5-4-6-10-18)20-11-7-8-12-21(20)34-24(26(29)33-3)23(27)25(28)32-2/h4-16,22H,1-3H3/t22-/m1/s1
InChIKeyAQLQLQNQYNAPPT-JOCHJYFZSA-N
XLogP4.44
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
CID 71661739
methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate
CID 56935184
dimethyl 1,4-dimethyl-2-(4-methylphenyl)sulfonyl-3-phenyl-5,7-dihydro-3H-cyclopenta[c]pyridine-6,6-dicarboxylate
CID 102203706
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486671
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
(2E,4R)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4-propan-2-yl-4H-1,3-benzothiazine
CID 139038325
methyl (2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58361055
methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate
CID 10738101

Frequently Asked Questions

What is the IUPAC name of dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate?
The IUPAC name of dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate (CID 42644994) is dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)c2ccccc2S1.
What is the InChIKey of dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate?
The InChIKey is AQLQLQNQYNAPPT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23NO6S2/c1-17-13-15-19(16-14-17)35(30,31)27-22(18-9-5-4-6-10-18)20-11-7-8-12-21(20)34-24(26(29)33-3)23(27)25(28)32-2/h4-16,22H,1-3H3/t22-/m1/s1.
What are the key properties of dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate?
dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate has a molecular weight of 509.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate is sourced from PubChem (CID 42644994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).