N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide

C27H28F3N3O3S — CID 3597437

IUPACN-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc2n1CC1CC2CN(CCCc2ccccc2)C1
InChIInChI=1S/C27H28F3N3O3S/c28-27(29,30)22-9-4-10-23(15-22)37(35,36)31-24-11-12-25-21-14-20(17-33(25)26(24)34)16-32(18-21)13-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-12,15,20-21,31H,5,8,13-14,16-18H2
InChIKeySOLLWAGXNZCDFG-UHFFFAOYSA-N
MW531.60 g/mol
LogP4.72
Rot. Bonds7

About N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 3597437) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID3597437
Molecular FormulaC27H28F3N3O3S
Molecular Weight531.60 g/mol
Exact Mass531.18
IUPAC NameN-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc2n1CC1CC2CN(CCCc2ccccc2)C1
InChIInChI=1S/C27H28F3N3O3S/c28-27(29,30)22-9-4-10-23(15-22)37(35,36)31-24-11-12-25-21-14-20(17-33(25)26(24)34)16-32(18-21)13-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-12,15,20-21,31H,5,8,13-14,16-18H2
InChIKeySOLLWAGXNZCDFG-UHFFFAOYSA-N
XLogP4.72
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

3-(Toluene-4-sulfonyl)-1,2,3,4,5,6-hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one
CID 3155738
2-[[(1R,9R)-3-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]benzonitrile
CID 9424529
3-[(4-fluorophenyl)sulfonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 2895842
(1R,9R)-11-(benzenesulfonyl)-3-(2-fluorophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424526
N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
CID 7051456
N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
CID 7051466
N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]benzenesulfonamide
CID 7661882
(1R,9R)-11-(benzenesulfonyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9424500
3-fluoro-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 11867278
(1R,9R)-11-(benzenesulfonyl)-5-cyclohexyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 9421718
N-[(1R,9R)-11-(benzenesulfonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
CID 11867269
N-[2-(4-benzyl-1-piperidinyl)-2-oxoethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 2214926

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 3597437) is N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide is O=c1c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc2n1CC1CC2CN(CCCc2ccccc2)C1.
What is the InChIKey of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SOLLWAGXNZCDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c28-27(29,30)22-9-4-10-23(15-22)37(35,36)31-24-11-12-25-21-14-20(17-33(25)26(24)34)16-32(18-21)13-5-8-19-6-2-1-3-7-19/h1-4,6-7,9-12,15,20-21,31H,5,8,13-14,16-18H2.
What are the key properties of N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 531.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3597437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).