methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate

C24H20BrNO4S2 — CID 56935184

IUPACmethyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate
SMILESCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2cccc(Br)c2)c2ccccc2S1
InChIInChI=1S/C24H20BrNO4S2/c1-16-10-12-19(13-11-16)32(28,29)26-15-22(24(27)30-2)31-21-9-4-3-8-20(21)23(26)17-6-5-7-18(25)14-17/h3-15,23H,1-2H3/t23-/m1/s1
InChIKeyAPYXAFILGHVSBT-HSZRJFAPSA-N
MW530.47 g/mol
LogP5.66
Rot. Bonds4

About methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate

methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate (PubChem CID 56935184) has the molecular formula C24H20BrNO4S2 and a molecular weight of 530.47 g/mol. Its IUPAC name is methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate
PubChem CID56935184
Molecular FormulaC24H20BrNO4S2
Molecular Weight530.47 g/mol
Exact Mass529.00
IUPAC Namemethyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate
SMILESCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2cccc(Br)c2)c2ccccc2S1
InChIInChI=1S/C24H20BrNO4S2/c1-16-10-12-19(13-11-16)32(28,29)26-15-22(24(27)30-2)31-21-9-4-3-8-20(21)23(26)17-6-5-7-18(25)14-17/h3-15,23H,1-2H3/t23-/m1/s1
InChIKeyAPYXAFILGHVSBT-HSZRJFAPSA-N
XLogP5.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2Z,4R)-4-(3-bromophenyl)-3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethylidene]-4H-1,3-benzothiazine
CID 101486671
dimethyl (5R)-4-(4-methylphenyl)sulfonyl-5-phenyl-5H-1,4-benzothiazepine-2,3-dicarboxylate
CID 42644994
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715
(6S)-6-(3-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58361066
methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
CID 122375017
dimethyl (3S)-3-(3-bromophenyl)-2-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
CID 56964186
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate
CID 135067148
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
(1S,4R)-1-(4-bromophenyl)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567915
methyl 1-(4-methylphenyl)sulfonyl-2-(2-nitrophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 24895523
methyl 4-[3-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazin-6-yl]benzoate
CID 102368387

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate?
The IUPAC name of methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate (CID 56935184) is methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate.
What is the SMILES notation for methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate?
The canonical SMILES for methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate is COC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2cccc(Br)c2)c2ccccc2S1.
What is the InChIKey of methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate?
The InChIKey is APYXAFILGHVSBT-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20BrNO4S2/c1-16-10-12-19(13-11-16)32(28,29)26-15-22(24(27)30-2)31-21-9-4-3-8-20(21)23(26)17-6-5-7-18(25)14-17/h3-15,23H,1-2H3/t23-/m1/s1.
What are the key properties of methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate?
methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate has a molecular weight of 530.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-(3-bromophenyl)-4-(4-methylphenyl)sulfonyl-5H-1,4-benzothiazepine-2-carboxylate is sourced from PubChem (CID 56935184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).