1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol

C25H25ClF3N3O3S — CID 166592828

IUPAC1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol
SMILESCN=S(=O)(NCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H25ClF3N3O3S/c1-30-36(34,22-12-10-21(11-13-22)35-25(27,28)29)31-15-20(33)16-32-23-5-3-2-4-17(23)6-7-18-8-9-19(26)14-24(18)32/h2-5,8-14,20,33H,6-7,15-16H2,1H3,(H,30,31,34)
InChIKeyWDUZWHPWBNSARP-UHFFFAOYSA-N
MW540.01 g/mol
LogP5.50
Rot. Bonds7

About 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol

1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol (PubChem CID 166592828) has the molecular formula C25H25ClF3N3O3S and a molecular weight of 540.01 g/mol. Its IUPAC name is 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol
PubChem CID166592828
Molecular FormulaC25H25ClF3N3O3S
Molecular Weight540.01 g/mol
Exact Mass539.13
IUPAC Name1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol
SMILESCN=S(=O)(NCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H25ClF3N3O3S/c1-30-36(34,22-12-10-21(11-13-22)35-25(27,28)29)31-15-20(33)16-32-23-5-3-2-4-17(23)6-7-18-8-9-19(26)14-24(18)32/h2-5,8-14,20,33H,6-7,15-16H2,1H3,(H,30,31,34)
InChIKeyWDUZWHPWBNSARP-UHFFFAOYSA-N
XLogP5.50
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.01
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol?
The IUPAC name of 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) is 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol.
What is the SMILES notation for 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol?
The canonical SMILES for 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol is CN=S(=O)(NCC(O)CN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol?
The InChIKey is WDUZWHPWBNSARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O3S/c1-30-36(34,22-12-10-21(11-13-22)35-25(27,28)29)31-15-20(33)16-32-23-5-3-2-4-17(23)6-7-18-8-9-19(26)14-24(18)32/h2-5,8-14,20,33H,6-7,15-16H2,1H3,(H,30,31,34).
What are the key properties of 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol?
1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol has a molecular weight of 540.01 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]propan-2-ol is sourced from PubChem (CID 166592828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).