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

C27H24N4O6S — CID 18782067

IUPAC4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3-n3cccn3)CC2C(=O)O)cc1
InChIInChI=1S/C27H24N4O6S/c1-37-20-11-13-21(14-12-20)38(35,36)31-17-19-7-2-4-9-23(19)29(18-25(31)27(33)34)26(32)22-8-3-5-10-24(22)30-16-6-15-28-30/h2-16,25H,17-18H2,1H3,(H,33,34)
InChIKeyJMXFVRUTPNUBOO-UHFFFAOYSA-N
MW532.58 g/mol
LogP3.19
Rot. Bonds6

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

4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 18782067) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
PubChem CID18782067
Molecular FormulaC27H24N4O6S
Molecular Weight532.58 g/mol
Exact Mass532.14
IUPAC Name4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3-n3cccn3)CC2C(=O)O)cc1
InChIInChI=1S/C27H24N4O6S/c1-37-20-11-13-21(14-12-20)38(35,36)31-17-19-7-2-4-9-23(19)29(18-25(31)27(33)34)26(32)22-8-3-5-10-24(22)30-16-6-15-28-30/h2-16,25H,17-18H2,1H3,(H,33,34)
InChIKeyJMXFVRUTPNUBOO-UHFFFAOYSA-N
XLogP3.19
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
4-(4-but-2-ynoxyphenyl)sulfonyl-1-(2-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612922
4-(4-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 139904232
1-benzoyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612857
methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612831
methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612854
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-(3-chlorothiophene-2-carbonyl)-4-[4-[4-(dimethylamino)but-2-ynoxy]phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612989
1-acetyl-4-(4-but-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18613042
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 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid (CID 18782067) is 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccccc3-n3cccn3)CC2C(=O)O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is JMXFVRUTPNUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S/c1-37-20-11-13-21(14-12-20)38(35,36)31-17-19-7-2-4-9-23(19)29(18-25(31)27(33)34)26(32)22-8-3-5-10-24(22)30-16-6-15-28-30/h2-16,25H,17-18H2,1H3,(H,33,34).
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid?
4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 18782067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).