3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine

C22H25NO3S2 — CID 10740591

IUPAC3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine
SMILESCCSc1oc(N(C)CC/C=C/S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C22H25NO3S2/c1-4-27-22-20-10-6-5-9-19(20)21(26-22)23(3)15-7-8-16-28(24,25)18-13-11-17(2)12-14-18/h5-6,8-14,16H,4,7,15H2,1-3H3/b16-8+
InChIKeyPVXWAFYLETUUCY-LZYBPNLTSA-N
MW415.58 g/mol
LogP5.67
Rot. Bonds8

About 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine

3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine (PubChem CID 10740591) has the molecular formula C22H25NO3S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine
PubChem CID10740591
Molecular FormulaC22H25NO3S2
Molecular Weight415.58 g/mol
Exact Mass415.13
IUPAC Name3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine
SMILESCCSc1oc(N(C)CC/C=C/S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C22H25NO3S2/c1-4-27-22-20-10-6-5-9-19(20)21(26-22)23(3)15-7-8-16-28(24,25)18-13-11-17(2)12-14-18/h5-6,8-14,16H,4,7,15H2,1-3H3/b16-8+
InChIKeyPVXWAFYLETUUCY-LZYBPNLTSA-N
XLogP5.67
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine?
The IUPAC name of 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine (CID 10740591) is 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine?
The canonical SMILES for 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine is CCSc1oc(N(C)CC/C=C/S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine?
The InChIKey is PVXWAFYLETUUCY-LZYBPNLTSA-N. The full InChI is InChI=1S/C22H25NO3S2/c1-4-27-22-20-10-6-5-9-19(20)21(26-22)23(3)15-7-8-16-28(24,25)18-13-11-17(2)12-14-18/h5-6,8-14,16H,4,7,15H2,1-3H3/b16-8+.
What are the key properties of 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine?
3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine has a molecular weight of 415.58 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-methyl-N-[(E)-4-(4-methylphenyl)sulfonylbut-3-enyl]-2-benzofuran-1-amine is sourced from PubChem (CID 10740591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).