2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol

C26H28ClN3O2S — CID 166592695

IUPAC2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol
SMILESCN=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O2S/c1-28-33(32,21-14-12-20(27)13-15-21)29-22-16-17-25(26(22)31)30-23-8-4-2-6-18(23)10-11-19-7-3-5-9-24(19)30/h2-9,12-15,22,25-26,31H,10-11,16-17H2,1H3,(H,28,29,32)
InChIKeyBBHVAGCSYJZPMZ-UHFFFAOYSA-N
MW482.05 g/mol
LogP5.13
Rot. Bonds4

About 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol

2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol (PubChem CID 166592695) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol
PubChem CID166592695
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC Name2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol
SMILESCN=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(Cl)cc1
InChIInChI=1S/C26H28ClN3O2S/c1-28-33(32,21-14-12-20(27)13-15-21)29-22-16-17-25(26(22)31)30-23-8-4-2-6-18(23)10-11-19-7-3-5-9-24(19)30/h2-9,12-15,22,25-26,31H,10-11,16-17H2,1H3,(H,28,29,32)
InChIKeyBBHVAGCSYJZPMZ-UHFFFAOYSA-N
XLogP5.13
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592655
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592630
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide
CID 166592764
(1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592831
(1R,2R,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592700
2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-6-(3,6-dibromocarbazol-9-yl)cyclohexan-1-ol
CID 166592675
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 166592936
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
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
CID 166592377
(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592570

Frequently Asked Questions

What is the IUPAC name of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol?
The IUPAC name of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol (CID 166592695) is 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol.
What is the SMILES notation for 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol?
The canonical SMILES for 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol is CN=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol?
The InChIKey is BBHVAGCSYJZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-28-33(32,21-14-12-20(27)13-15-21)29-22-16-17-25(26(22)31)30-23-8-4-2-6-18(23)10-11-19-7-3-5-9-24(19)30/h2-9,12-15,22,25-26,31H,10-11,16-17H2,1H3,(H,28,29,32).
What are the key properties of 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol?
2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol has a molecular weight of 482.05 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[S-(4-chlorophenyl)-N-methylsulfonimidoyl]amino]-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-ol is sourced from PubChem (CID 166592695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).