N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine

C32H40N2O5S — CID 18931479

IUPACN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4cccc(C)c34)cc2)cc(OC)c1
InChIInChI=1S/C32H40N2O5S/c1-23(2)30-22-34-16-7-9-24(3)31(34)32(30)40(35,36)29-12-10-26(11-13-29)39-18-8-15-33(4)17-14-25-19-27(37-5)21-28(20-25)38-6/h7,9-13,16,19-23H,8,14-15,17-18H2,1-6H3
InChIKeyCZXPBQCPJJLSJV-UHFFFAOYSA-N
MW564.75 g/mol
LogP6.16
Rot. Bonds13

About N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine

N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 18931479) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
PubChem CID18931479
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC NameN-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4cccc(C)c34)cc2)cc(OC)c1
InChIInChI=1S/C32H40N2O5S/c1-23(2)30-22-34-16-7-9-24(3)31(34)32(30)40(35,36)29-12-10-26(11-13-29)39-18-8-15-33(4)17-14-25-19-27(37-5)21-28(20-25)38-6/h7,9-13,16,19-23H,8,14-15,17-18H2,1-6H3
InChIKeyCZXPBQCPJJLSJV-UHFFFAOYSA-N
XLogP6.16
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.16
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 N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (CID 18931479) is N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is COc1cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4cccc(C)c34)cc2)cc(OC)c1.
What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is CZXPBQCPJJLSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-23(2)30-22-34-16-7-9-24(3)31(34)32(30)40(35,36)29-12-10-26(11-13-29)39-18-8-15-33(4)17-14-25-19-27(37-5)21-28(20-25)38-6/h7,9-13,16,19-23H,8,14-15,17-18H2,1-6H3.
What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 564.75 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 18931479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).