[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine

C12H17BrN2O2S — CID 114083356

IUPAC[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine
SMILESNCc1ccc(N2CCCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O2S/c13-12-8-11(3-2-10(12)9-14)15-4-1-6-18(16,17)7-5-15/h2-3,8H,1,4-7,9,14H2
InChIKeyZBYATWPBPYUVTO-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.53
Rot. Bonds2

About [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine

[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine (PubChem CID 114083356) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine
PubChem CID114083356
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine
SMILESNCc1ccc(N2CCCS(=O)(=O)CC2)cc1Br
InChIInChI=1S/C12H17BrN2O2S/c13-12-8-11(3-2-10(12)9-14)15-4-1-6-18(16,17)7-5-15/h2-3,8H,1,4-7,9,14H2
InChIKeyZBYATWPBPYUVTO-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-bromo-4-[(2-bromo-4-piperidin-1-ylphenyl)methyl]phenyl]piperidine
CID 90423876
1-[4-(aminomethyl)-3-bromophenyl]piperidin-4-ol
CID 107274657
1-(3-bromo-4-ethylphenyl)pyrrolidine
CID 84708206
(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 114068960
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromophenyl]methanamine
CID 107275009
[2-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 107274914
1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317727
[4-(azocan-1-yl)-2-fluorophenyl]methanamine
CID 115366666
[2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methanamine
CID 43164176
[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine
CID 107275045
[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
CID 107274929
5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylaniline
CID 43164169

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine?
The IUPAC name of [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine (CID 114083356) is [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine?
The canonical SMILES for [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine is NCc1ccc(N2CCCS(=O)(=O)CC2)cc1Br.
What is the InChIKey of [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine?
The InChIKey is ZBYATWPBPYUVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c13-12-8-11(3-2-10(12)9-14)15-4-1-6-18(16,17)7-5-15/h2-3,8H,1,4-7,9,14H2.
What are the key properties of [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine?
[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine has a molecular weight of 333.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine is sourced from PubChem (CID 114083356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).