ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate

C31H31F3INO4S — CID 162407162

IUPACethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C(c2ccc(F)cc2)=C1CCI
InChIInChI=1S/C31H31F3INO4S/c1-4-40-29(37)31(33,34)19-30(3)20-36(41(38,39)24-15-9-21(2)10-16-24)27-8-6-5-7-25(27)28(26(30)17-18-35)22-11-13-23(32)14-12-22/h5-16H,4,17-20H2,1-3H3
InChIKeyGVBVSHSQVKCNTN-UHFFFAOYSA-N
MW697.56 g/mol
LogP7.56
Rot. Bonds9

About ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate

ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate (PubChem CID 162407162) has the molecular formula C31H31F3INO4S and a molecular weight of 697.56 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate
PubChem CID162407162
Molecular FormulaC31H31F3INO4S
Molecular Weight697.56 g/mol
Exact Mass697.10
IUPAC Nameethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate
SMILESCCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C(c2ccc(F)cc2)=C1CCI
InChIInChI=1S/C31H31F3INO4S/c1-4-40-29(37)31(33,34)19-30(3)20-36(41(38,39)24-15-9-21(2)10-16-24)27-8-6-5-7-25(27)28(26(30)17-18-35)22-11-13-23(32)14-12-22/h5-16H,4,17-20H2,1-3H3
InChIKeyGVBVSHSQVKCNTN-UHFFFAOYSA-N
XLogP7.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.56
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2-iodoethyl)-3,5-dimethyl-1-(4-methylphenyl)sulfonyl-3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-2H-1-benzazepine
CID 132529781
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
CID 11749870
ethyl 1-methyl-5-(4-methylphenyl)sulfonyl-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 67505477
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
ethyl 7-fluoro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 169107254
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
CID 139187922
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
ethyl 2,2-difluoro-3-(9-methyl-5-oxo-11-phenyl-6H-benzo[a]fluoren-6a-yl)propanoate
CID 155934833

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate (CID 162407162) is ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate is CCOC(=O)C(F)(F)CC1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2C(c2ccc(F)cc2)=C1CCI.
What is the InChIKey of ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate?
The InChIKey is GVBVSHSQVKCNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3INO4S/c1-4-40-29(37)31(33,34)19-30(3)20-36(41(38,39)24-15-9-21(2)10-16-24)27-8-6-5-7-25(27)28(26(30)17-18-35)22-11-13-23(32)14-12-22/h5-16H,4,17-20H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate?
ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate has a molecular weight of 697.56 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[5-(4-fluorophenyl)-4-(2-iodoethyl)-3-methyl-1-(4-methylphenyl)sulfonyl-2H-1-benzazepin-3-yl]propanoate is sourced from PubChem (CID 162407162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).