1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide

C41H41Cl2F3N4O5S — CID 158139956

IUPAC1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21.O=S(=O)(NCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3N2O4S.C17H19ClN2O/c25-18-8-7-17-6-5-16-3-1-2-4-22(16)30(23(17)13-18)15-19(31)14-29-35(32,33)21-11-9-20(10-12-21)34-24(26,27)28;18-14-8-7-13-6-5-12-3-1-2-4-16(12)20(17(13)9-14)11-15(21)10-19/h1-4,7-13,19,29,31H,5-6,14-15H2;1-4,7-9,15,21H,5-6,10-11,19H2
InChIKeyFTUUCVQYARXBPF-UHFFFAOYSA-N
MW829.77 g/mol
LogP7.71
Rot. Bonds10

About 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide

1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 158139956) has the molecular formula C41H41Cl2F3N4O5S and a molecular weight of 829.77 g/mol. Its IUPAC name is 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID158139956
Molecular FormulaC41H41Cl2F3N4O5S
Molecular Weight829.77 g/mol
Exact Mass828.21
IUPAC Name1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESNCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21.O=S(=O)(NCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3N2O4S.C17H19ClN2O/c25-18-8-7-17-6-5-16-3-1-2-4-22(16)30(23(17)13-18)15-19(31)14-29-35(32,33)21-11-9-20(10-12-21)34-24(26,27)28;18-14-8-7-13-6-5-12-3-1-2-4-16(12)20(17(13)9-14)11-15(21)10-19/h1-4,7-13,19,29,31H,5-6,14-15H2;1-4,7-9,15,21H,5-6,10-11,19H2
InChIKeyFTUUCVQYARXBPF-UHFFFAOYSA-N
XLogP7.71
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.77
LogP ≤ 57.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71259385
1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol
CID 166592828
N-[2-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263406
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 71259465
[(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 158297246
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-methylsulfonylbenzenesulfonamide
CID 71259874
N-[4-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propylsulfamoyl]phenyl]acetamide
CID 90308499
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
1-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydroindole
CID 4806090
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263416

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 158139956) is 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is NCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21.O=S(=O)(NCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FTUUCVQYARXBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O4S.C17H19ClN2O/c25-18-8-7-17-6-5-16-3-1-2-4-22(16)30(23(17)13-18)15-19(31)14-29-35(32,33)21-11-9-20(10-12-21)34-24(26,27)28;18-14-8-7-13-6-5-12-3-1-2-4-16(12)20(17(13)9-14)11-15(21)10-19/h1-4,7-13,19,29,31H,5-6,14-15H2;1-4,7-9,15,21H,5-6,10-11,19H2.
What are the key properties of 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 829.77 g/mol, XLogP of 7.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-2-ol;N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 158139956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).