N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine

C22H26N2O4S — CID 29229434

IUPACN-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine
SMILESCCc1oc2ccccc2c1CNCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-21-20(19-5-3-4-6-22(19)28-21)16-23-15-17-7-9-18(10-8-17)29(25,26)24-11-13-27-14-12-24/h3-10,23H,2,11-16H2,1H3
InChIKeyLCHMAUFBQVMMIL-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.31
Rot. Bonds7

About N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine

N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine (PubChem CID 29229434) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine
PubChem CID29229434
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine
SMILESCCc1oc2ccccc2c1CNCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H26N2O4S/c1-2-21-20(19-5-3-4-6-22(19)28-21)16-23-15-17-7-9-18(10-8-17)29(25,26)24-11-13-27-14-12-24/h3-10,23H,2,11-16H2,1H3
InChIKeyLCHMAUFBQVMMIL-UHFFFAOYSA-N
XLogP3.31
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine?
The IUPAC name of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine (CID 29229434) is N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine?
The canonical SMILES for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine is CCc1oc2ccccc2c1CNCc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine?
The InChIKey is LCHMAUFBQVMMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-2-21-20(19-5-3-4-6-22(19)28-21)16-23-15-17-7-9-18(10-8-17)29(25,26)24-11-13-27-14-12-24/h3-10,23H,2,11-16H2,1H3.
What are the key properties of N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine?
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine has a molecular weight of 414.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine is sourced from PubChem (CID 29229434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).