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

C28H25F13INO2S — CID 132529781

IUPAC4-(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
SMILESCC1=C(CCI)C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H25F13INO2S/c1-16-8-10-18(11-9-16)46(44,45)43-15-22(3,20(12-13-42)17(2)19-6-4-5-7-21(19)43)14-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h4-11H,12-15H2,1-3H3
InChIKeyPBYZGMHSVLBRDA-UHFFFAOYSA-N
MW813.46 g/mol
LogP9.94
Rot. Bonds10

About 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

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 (PubChem CID 132529781) has the molecular formula C28H25F13INO2S and a molecular weight of 813.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID132529781
Molecular FormulaC28H25F13INO2S
Molecular Weight813.46 g/mol
Exact Mass813.04
IUPAC Name4-(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
SMILESCC1=C(CCI)C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H25F13INO2S/c1-16-8-10-18(11-9-16)46(44,45)43-15-22(3,20(12-13-42)17(2)19-6-4-5-7-21(19)43)14-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h4-11H,12-15H2,1-3H3
InChIKeyPBYZGMHSVLBRDA-UHFFFAOYSA-N
XLogP9.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.46
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3'-phenyl-3-(2,2,2-trifluoroethyl)spiro[2H-quinoline-4,2'-azirine]
CID 139187922
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 164898133
3-methyl-1-(4-methylphenyl)sulfonyl-3-phenylselanyl-2H-indole
CID 102407362
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
CID 11749870
3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline
CID 86053256
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
2,2,5,5-tetramethyl-1-(4-methylphenyl)sulfonylpiperazine
CID 82251742
(4E)-4-(dimethylaminomethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 130249167

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(CCI)C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is PBYZGMHSVLBRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F13INO2S/c1-16-8-10-18(11-9-16)46(44,45)43-15-22(3,20(12-13-42)17(2)19-6-4-5-7-21(19)43)14-23(29,30)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)41/h4-11H,12-15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 813.46 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132529781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).