3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

C32H39NO6S — CID 10053661

IUPAC3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCCCCc1oc2ccccc2c1S(=O)(=O)c1ccc(OCCCN(C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H39NO6S/c1-5-6-11-30-32(27-10-7-8-12-28(27)39-30)40(34,35)26-16-14-25(15-17-26)38-22-9-20-33(2)21-19-24-13-18-29(36-3)31(23-24)37-4/h7-8,10,12-18,23H,5-6,9,11,19-22H2,1-4H3
InChIKeyRINLDGHJOYWYQL-UHFFFAOYSA-N
MW565.73 g/mol
LogP6.57
Rot. Bonds15

About 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine

3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 10053661) has the molecular formula C32H39NO6S and a molecular weight of 565.73 g/mol. Its IUPAC name is 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
PubChem CID10053661
Molecular FormulaC32H39NO6S
Molecular Weight565.73 g/mol
Exact Mass565.25
IUPAC Name3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
SMILESCCCCc1oc2ccccc2c1S(=O)(=O)c1ccc(OCCCN(C)CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H39NO6S/c1-5-6-11-30-32(27-10-7-8-12-28(27)39-30)40(34,35)26-16-14-25(15-17-26)38-22-9-20-33(2)21-19-24-13-18-29(36-3)31(23-24)37-4/h7-8,10,12-18,23H,5-6,9,11,19-22H2,1-4H3
InChIKeyRINLDGHJOYWYQL-UHFFFAOYSA-N
XLogP6.57
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine (CID 10053661) is 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is CCCCc1oc2ccccc2c1S(=O)(=O)c1ccc(OCCCN(C)CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is RINLDGHJOYWYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6S/c1-5-6-11-30-32(27-10-7-8-12-28(27)39-30)40(34,35)26-16-14-25(15-17-26)38-22-9-20-33(2)21-19-24-13-18-29(36-3)31(23-24)37-4/h7-8,10,12-18,23H,5-6,9,11,19-22H2,1-4H3.
What are the key properties of 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine?
3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 565.73 g/mol, XLogP of 6.57, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-butyl-1-benzofuran-3-yl)sulfonyl]phenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 10053661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).