4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

C22H20N2O7S — CID 139904234

IUPAC4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCc1coc(C(=O)N2CC(C(=O)O)N(S(=O)(=O)c3ccc(O)cc3)Cc3ccccc32)c1
InChIInChI=1S/C22H20N2O7S/c1-14-10-20(31-13-14)21(26)23-12-19(22(27)28)24(11-15-4-2-3-5-18(15)23)32(29,30)17-8-6-16(25)7-9-17/h2-10,13,19,25H,11-12H2,1H3,(H,27,28)
InChIKeyROTLJLHQMHXRCE-UHFFFAOYSA-N
MW456.48 g/mol
LogP2.60
Rot. Bonds4

About 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid

4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 139904234) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID139904234
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Name4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCc1coc(C(=O)N2CC(C(=O)O)N(S(=O)(=O)c3ccc(O)cc3)Cc3ccccc32)c1
InChIInChI=1S/C22H20N2O7S/c1-14-10-20(31-13-14)21(26)23-12-19(22(27)28)24(11-15-4-2-3-5-18(15)23)32(29,30)17-8-6-16(25)7-9-17/h2-10,13,19,25H,11-12H2,1H3,(H,27,28)
InChIKeyROTLJLHQMHXRCE-UHFFFAOYSA-N
XLogP2.60
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 139904232
methyl 1-benzoyl-4-(4-hydroxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612749
1-(2-methoxyacetyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 15462790
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612857
methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612959
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612922
4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18782067
4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-1-(thiophene-3-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612884
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612854
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 139904234) is 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is Cc1coc(C(=O)N2CC(C(=O)O)N(S(=O)(=O)c3ccc(O)cc3)Cc3ccccc32)c1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is ROTLJLHQMHXRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-14-10-20(31-13-14)21(26)23-12-19(22(27)28)24(11-15-4-2-3-5-18(15)23)32(29,30)17-8-6-16(25)7-9-17/h2-10,13,19,25H,11-12H2,1H3,(H,27,28).
What are the key properties of 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylfuran-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 139904234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).