8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine

C18H21BrN2O2S — CID 155299293

IUPAC8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESCNC1CCN(S(=O)(=O)c2ccc(C)cc2)Cc2cc(Br)ccc21
InChIInChI=1S/C18H21BrN2O2S/c1-13-3-6-16(7-4-13)24(22,23)21-10-9-18(20-2)17-8-5-15(19)11-14(17)12-21/h3-8,11,18,20H,9-10,12H2,1-2H3
InChIKeyRUYOHCUYJQQELP-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.61
Rot. Bonds3

About 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine

8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 155299293) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
PubChem CID155299293
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESCNC1CCN(S(=O)(=O)c2ccc(C)cc2)Cc2cc(Br)ccc21
InChIInChI=1S/C18H21BrN2O2S/c1-13-3-6-16(7-4-13)24(22,23)21-10-9-18(20-2)17-8-5-15(19)11-14(17)12-21/h3-8,11,18,20H,9-10,12H2,1-2H3
InChIKeyRUYOHCUYJQQELP-UHFFFAOYSA-N
XLogP3.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 171525012
(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 60537839
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 120710109
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
3-(bromomethyl)-1-(4-bromophenyl)sulfonylpyrrolidine
CID 80675386
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
4-bromo-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 15167897
N-[4-chloro-1-(4-methylphenyl)sulfonylpiperidin-3-ylidene]hydroxylamine
CID 78091242
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
1-(4-methylphenyl)sulfonyl-4-prop-1-enylpiperidine
CID 134861906

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
The IUPAC name of 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 155299293) is 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine.
What is the SMILES notation for 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
The canonical SMILES for 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine is CNC1CCN(S(=O)(=O)c2ccc(C)cc2)Cc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
The InChIKey is RUYOHCUYJQQELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-13-3-6-16(7-4-13)24(22,23)21-10-9-18(20-2)17-8-5-15(19)11-14(17)12-21/h3-8,11,18,20H,9-10,12H2,1-2H3.
What are the key properties of 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 409.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 155299293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).