1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine

C13H15BrN2O2S2 — CID 82002956

IUPAC1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H15BrN2O2S2/c1-16(7-9-6-12(14)19-8-9)10-4-3-5-11(13(10)15)20(2,17)18/h3-6,8H,7,15H2,1-2H3
InChIKeyCBJABGVMLWLKAJ-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.13
Rot. Bonds4

About 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine

1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82002956) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82002956
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Name1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C13H15BrN2O2S2/c1-16(7-9-6-12(14)19-8-9)10-4-3-5-11(13(10)15)20(2,17)18/h3-6,8H,7,15H2,1-2H3
InChIKeyCBJABGVMLWLKAJ-UHFFFAOYSA-N
XLogP3.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine (CID 82002956) is 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine is CN(Cc1csc(Br)c1)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is CBJABGVMLWLKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-16(7-9-6-12(14)19-8-9)10-4-3-5-11(13(10)15)20(2,17)18/h3-6,8H,7,15H2,1-2H3.
What are the key properties of 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine?
1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 375.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82002956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).