methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

C24H24N2O7S2 — CID 18612959

IUPACmethyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2CN1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C24H24N2O7S2/c1-17-7-11-20(12-8-17)35(31,32)26-16-23(24(28)33-2)25(15-18-5-3-4-6-22(18)26)34(29,30)21-13-9-19(27)10-14-21/h3-14,23,27H,15-16H2,1-2H3
InChIKeyHBZRQOHHDLSUBO-UHFFFAOYSA-N
MW516.60 g/mol
LogP2.64
Rot. Bonds5

About methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (PubChem CID 18612959) has the molecular formula C24H24N2O7S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
PubChem CID18612959
Molecular FormulaC24H24N2O7S2
Molecular Weight516.60 g/mol
Exact Mass516.10
IUPAC Namemethyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2CN1S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C24H24N2O7S2/c1-17-7-11-20(12-8-17)35(31,32)26-16-23(24(28)33-2)25(15-18-5-3-4-6-22(18)26)34(29,30)21-13-9-19(27)10-14-21/h3-14,23,27H,15-16H2,1-2H3
InChIKeyHBZRQOHHDLSUBO-UHFFFAOYSA-N
XLogP2.64
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

methyl 1-benzoyl-4-(4-hydroxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612749
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 150192604
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
methyl 1-[(E)-but-2-enyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612852
methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612831
methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101406468
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 139904234
methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612854

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (CID 18612959) is methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is COC(=O)C1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2CN1S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The InChIKey is HBZRQOHHDLSUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7S2/c1-17-7-11-20(12-8-17)35(31,32)26-16-23(24(28)33-2)25(15-18-5-3-4-6-22(18)26)34(29,30)21-13-9-19(27)10-14-21/h3-14,23,27H,15-16H2,1-2H3.
What are the key properties of methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 516.60 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 18612959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).