methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

C23H21ClN2O7S — CID 18612854

IUPACmethyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(Cl)o2)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H21ClN2O7S/c1-31-16-7-9-17(10-8-16)34(29,30)26-13-15-5-3-4-6-18(15)25(14-19(26)23(28)32-2)22(27)20-11-12-21(24)33-20/h3-12,19H,13-14H2,1-2H3
InChIKeyAXIFFKOEIYBBGP-UHFFFAOYSA-N
MW504.95 g/mol
LogP3.33
Rot. Bonds5

About methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (PubChem CID 18612854) has the molecular formula C23H21ClN2O7S and a molecular weight of 504.95 g/mol. Its IUPAC name is methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
PubChem CID18612854
Molecular FormulaC23H21ClN2O7S
Molecular Weight504.95 g/mol
Exact Mass504.08
IUPAC Namemethyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ccc(Cl)o2)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H21ClN2O7S/c1-31-16-7-9-17(10-8-16)34(29,30)26-13-15-5-3-4-6-18(15)25(14-19(26)23(28)32-2)22(27)20-11-12-21(24)33-20/h3-12,19H,13-14H2,1-2H3
InChIKeyAXIFFKOEIYBBGP-UHFFFAOYSA-N
XLogP3.33
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate with MolForge

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Related Compounds

methyl 4-(4-methoxyphenyl)sulfonyl-1-(3-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612831
methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612900
methyl 1-benzoyl-4-(4-hydroxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612749
methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612987
methyl 1-[(E)-but-2-enyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612852
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-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18782067
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 101199613
methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612969
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (CID 18612854) is methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is COC(=O)C1CN(C(=O)c2ccc(Cl)o2)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The InChIKey is AXIFFKOEIYBBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O7S/c1-31-16-7-9-17(10-8-16)34(29,30)26-13-15-5-3-4-6-18(15)25(14-19(26)23(28)32-2)22(27)20-11-12-21(24)33-20/h3-12,19H,13-14H2,1-2H3.
What are the key properties of methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 504.95 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 18612854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).