N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine

C13H14BrNO2S2 — CID 47331653

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H14BrNO2S2/c1-19(16,17)13-4-2-10(3-5-13)7-15-8-12-6-11(14)9-18-12/h2-6,9,15H,7-8H2,1H3
InChIKeySSKRAZLRXTUKDA-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.20
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine (PubChem CID 47331653) has the molecular formula C13H14BrNO2S2 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
PubChem CID47331653
Molecular FormulaC13H14BrNO2S2
Molecular Weight360.30 g/mol
Exact Mass358.96
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H14BrNO2S2/c1-19(16,17)13-4-2-10(3-5-13)7-15-8-12-6-11(14)9-18-12/h2-6,9,15H,7-8H2,1H3
InChIKeySSKRAZLRXTUKDA-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine (CID 47331653) is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1ccc(CNCc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The InChIKey is SSKRAZLRXTUKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S2/c1-19(16,17)13-4-2-10(3-5-13)7-15-8-12-6-11(14)9-18-12/h2-6,9,15H,7-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine has a molecular weight of 360.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 47331653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).