N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine

C23H25N5O2S2 — CID 55987930

IUPACN-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
SMILESCc1ccc(CN(CCc2ccccc2)Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H25N5O2S2/c1-18-8-11-21(31-18)16-27(15-14-19-6-4-3-5-7-19)17-23-24-25-26-28(23)20-9-12-22(13-10-20)32(2,29)30/h3-13H,14-17H2,1-2H3
InChIKeyXFGJNQSPDAEVNJ-UHFFFAOYSA-N
MW467.62 g/mol
LogP3.68
Rot. Bonds9

About N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine

N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine (PubChem CID 55987930) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
PubChem CID55987930
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC NameN-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine
SMILESCc1ccc(CN(CCc2ccccc2)Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C23H25N5O2S2/c1-18-8-11-21(31-18)16-27(15-14-19-6-4-3-5-7-19)17-23-24-25-26-28(23)20-9-12-22(13-10-20)32(2,29)30/h3-13H,14-17H2,1-2H3
InChIKeyXFGJNQSPDAEVNJ-UHFFFAOYSA-N
XLogP3.68
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine (CID 55987930) is N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine is Cc1ccc(CN(CCc2ccccc2)Cc2nnnn2-c2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine?
The InChIKey is XFGJNQSPDAEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-18-8-11-21(31-18)16-27(15-14-19-6-4-3-5-7-19)17-23-24-25-26-28(23)20-9-12-22(13-10-20)32(2,29)30/h3-13H,14-17H2,1-2H3.
What are the key properties of N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine?
N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine has a molecular weight of 467.62 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 55987930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).