(S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide

C16H21BrN4OS — CID 162495385

IUPAC(S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nnn2c1-c1ccc(Br)cc1[C@@H](N[S@@](=O)C(C)(C)C)CC2
InChIInChI=1S/C16H21BrN4OS/c1-10-15-12-6-5-11(17)9-13(12)14(7-8-21(15)20-18-10)19-23(22)16(2,3)4/h5-6,9,14,19H,7-8H2,1-4H3/t14-,23-/m0/s1
InChIKeyZADULBRMFNMAKA-PSLXWICFSA-N
MW397.34 g/mol
LogP3.51
Rot. Bonds2

About (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide (PubChem CID 162495385) has the molecular formula C16H21BrN4OS and a molecular weight of 397.34 g/mol. Its IUPAC name is (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide
PubChem CID162495385
Molecular FormulaC16H21BrN4OS
Molecular Weight397.34 g/mol
Exact Mass396.06
IUPAC Name(S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide
SMILESCc1nnn2c1-c1ccc(Br)cc1[C@@H](N[S@@](=O)C(C)(C)C)CC2
InChIInChI=1S/C16H21BrN4OS/c1-10-15-12-6-5-11(17)9-13(12)14(7-8-21(15)20-18-10)19-23(22)16(2,3)4/h5-6,9,14,19H,7-8H2,1-4H3/t14-,23-/m0/s1
InChIKeyZADULBRMFNMAKA-PSLXWICFSA-N
XLogP3.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495363
9-bromo-N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495292
1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 162495254
9-bromo-N-(1H-indol-5-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 162495413
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2-methylpropane-2-sulfinamide;ethane
CID 159222106
CID 163653069
CID 163653069
(R)-N-[(4S)-6-bromo-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-2-methylpropane-2-sulfinamide
CID 166118932
3-[[1-methyl-9-(1-methylpyrazol-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol
CID 155042899
3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)
CID 163809784
(7S)-N-(3-chlorophenyl)-1-methyl-9-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042798
2-[[1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]benzonitrile
CID 166877955
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide (CID 162495385) is (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide is Cc1nnn2c1-c1ccc(Br)cc1[C@@H](N[S@@](=O)C(C)(C)C)CC2.
What is the InChIKey of (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZADULBRMFNMAKA-PSLXWICFSA-N. The full InChI is InChI=1S/C16H21BrN4OS/c1-10-15-12-6-5-11(17)9-13(12)14(7-8-21(15)20-18-10)19-23(22)16(2,3)4/h5-6,9,14,19H,7-8H2,1-4H3/t14-,23-/m0/s1.
What are the key properties of (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 397.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(7S)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162495385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).