N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide

C27H25F3N2O5S — CID 98383336

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide (PubChem CID 98383336) has the molecular formula C27H25F3N2O5S and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
• PubChem CID: 98383336
• Molecular Formula: C27H25F3N2O5S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.14
• IUPAC Name: N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
• SMILES: CC(C)[C@@H](NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C27H25F3N2O5S/c1-16(2)25(17-8-10-21-22(14-17)37-13-5-12-36-21)31-26(33)19-6-3-4-7-23(19)38-24-11-9-18(27(28,29)30)15-20(24)32(34)35/h3-4,6-11,14-16,25H,5,12-13H2,1-2H3,(H,31,33)/t25-/m1/s1
• InChIKey: DLKBRBGTHKCPON-RUZDIDTESA-N
• XLogP: 7.05
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?

The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide (CID 98383336) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide.

What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?

The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide is CC(C)[C@@H](NC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?

The InChIKey is DLKBRBGTHKCPON-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25F3N2O5S/c1-16(2)25(17-8-10-21-22(14-17)37-13-5-12-36-21)31-26(33)19-6-3-4-7-23(19)38-24-11-9-18(27(28,29)30)15-20(24)32(34)35/h3-4,6-11,14-16,25H,5,12-13H2,1-2H3,(H,31,33)/t25-/m1/s1.

What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide?

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide has a molecular weight of 546.57 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 98383336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).