1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

C24H24N2O5S — CID 18612773

IUPAC1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C24H24N2O5S/c1-31-20-11-13-21(14-12-20)32(29,30)26-16-19-9-5-6-10-22(19)25(17-23(26)24(27)28)15-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,27,28)
InChIKeyNHCFLMIFWLOVMA-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.36
Rot. Bonds6

About 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18612773) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID18612773
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ccccc3)CC2C(=O)O)cc1
InChIInChI=1S/C24H24N2O5S/c1-31-20-11-13-21(14-12-20)32(29,30)26-16-19-9-5-6-10-22(19)25(17-23(26)24(27)28)15-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,27,28)
InChIKeyNHCFLMIFWLOVMA-UHFFFAOYSA-N
XLogP3.36
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
methyl 1-[(E)-but-2-enyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612852
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039
4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18782067
methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612854
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 101199613
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
4-(4-but-2-ynoxyphenyl)sulfonyl-1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612819
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-propanoyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613006

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18612773) is 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ccccc3)CC2C(=O)O)cc1.
What is the InChIKey of 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is NHCFLMIFWLOVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-31-20-11-13-21(14-12-20)32(29,30)26-16-19-9-5-6-10-22(19)25(17-23(26)24(27)28)15-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,27,28).
What are the key properties of 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 452.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18612773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).