methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

C26H22F4N2O6S — CID 18612900

IUPACmethyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2c(F)cccc2C(F)(F)F)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H22F4N2O6S/c1-37-17-10-12-18(13-11-17)39(35,36)32-14-16-6-3-4-9-21(16)31(15-22(32)25(34)38-2)24(33)23-19(26(28,29)30)7-5-8-20(23)27/h3-13,22H,14-15H2,1-2H3
InChIKeyZEPURHJPBGCGJJ-UHFFFAOYSA-N
MW566.53 g/mol
LogP4.25
Rot. Bonds5

About methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate

methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (PubChem CID 18612900) has the molecular formula C26H22F4N2O6S and a molecular weight of 566.53 g/mol. Its IUPAC name is methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
PubChem CID18612900
Molecular FormulaC26H22F4N2O6S
Molecular Weight566.53 g/mol
Exact Mass566.11
IUPAC Namemethyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2c(F)cccc2C(F)(F)F)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H22F4N2O6S/c1-37-17-10-12-18(13-11-17)39(35,36)32-14-16-6-3-4-9-21(16)31(15-22(32)25(34)38-2)24(33)23-19(26(28,29)30)7-5-8-20(23)27/h3-13,22H,14-15H2,1-2H3
InChIKeyZEPURHJPBGCGJJ-UHFFFAOYSA-N
XLogP4.25
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-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-(5-chlorofuran-2-carbonyl)-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612854
methyl 1-benzoyl-4-(4-hydroxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612749
methyl 1-(3-fluorobenzoyl)-4-(4-pent-2-ynoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612969
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-hydroxyphenyl)sulfonyl-1-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 139904232
4-(4-methoxyphenyl)sulfonyl-1-(3-phenylpropanoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612924
methyl 1-(2-chlorobenzoyl)-4-[4-(4-methoxybut-2-ynoxy)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612987
4-(4-methoxyphenyl)sulfonyl-1-(2-pyrazol-1-ylbenzoyl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18782067
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
N-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-(4-methylpiperazin-1-yl)-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxamide
CID 101199613

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate (CID 18612900) is methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is COC(=O)C1CN(C(=O)c2c(F)cccc2C(F)(F)F)c2ccccc2CN1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
The InChIKey is ZEPURHJPBGCGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O6S/c1-37-17-10-12-18(13-11-17)39(35,36)32-14-16-6-3-4-9-21(16)31(15-22(32)25(34)38-2)24(33)23-19(26(28,29)30)7-5-8-20(23)27/h3-13,22H,14-15H2,1-2H3.
What are the key properties of methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate?
methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate has a molecular weight of 566.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 18612900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).