N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide

C22H25F3N2O2S — CID 123162685

IUPACN-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=C1C(C)CCc2ccccc2N1CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O2S/c1-16-8-9-18-6-3-4-7-21(18)27(17(16)2)15-5-14-26-30(28,29)20-12-10-19(11-13-20)22(23,24)25/h3-4,6-7,10-13,16,26H,2,5,8-9,14-15H2,1H3
InChIKeyYEDCZYILRSJHBD-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.98
Rot. Bonds6

About N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide

N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 123162685) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID123162685
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC NameN-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESC=C1C(C)CCc2ccccc2N1CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N2O2S/c1-16-8-9-18-6-3-4-7-21(18)27(17(16)2)15-5-14-26-30(28,29)20-12-10-19(11-13-20)22(23,24)25/h3-4,6-7,10-13,16,26H,2,5,8-9,14-15H2,1H3
InChIKeyYEDCZYILRSJHBD-UHFFFAOYSA-N
XLogP4.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide (CID 123162685) is N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide is C=C1C(C)CCc2ccccc2N1CCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YEDCZYILRSJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-16-8-9-18-6-3-4-7-21(18)27(17(16)2)15-5-14-26-30(28,29)20-12-10-19(11-13-20)22(23,24)25/h3-4,6-7,10-13,16,26H,2,5,8-9,14-15H2,1H3.
What are the key properties of N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 438.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-2-methylidene-4,5-dihydro-3H-1-benzazepin-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123162685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).