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

C30H36N2O5S — CID 10030117

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C30H36N2O5S/c1-22(2)26-21-32-17-7-6-9-27(32)30(26)38(33,34)25-13-11-24(12-14-25)37-18-8-16-31(3)20-23-10-15-28(35-4)29(19-23)36-5/h6-7,9-15,17,19,21-22H,8,16,18,20H2,1-5H3
InChIKeyVRWKAZUOAQGJMT-UHFFFAOYSA-N
MW536.69 g/mol
LogP5.81
Rot. Bonds12

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 10030117) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
PubChem CID10030117
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C30H36N2O5S/c1-22(2)26-21-32-17-7-6-9-27(32)30(26)38(33,34)25-13-11-24(12-14-25)37-18-8-16-31(3)20-23-10-15-28(35-4)29(19-23)36-5/h6-7,9-15,17,19,21-22H,8,16,18,20H2,1-5H3
InChIKeyVRWKAZUOAQGJMT-UHFFFAOYSA-N
XLogP5.81
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 55.81
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-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (CID 10030117) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is VRWKAZUOAQGJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-22(2)26-21-32-17-7-6-9-27(32)30(26)38(33,34)25-13-11-24(12-14-25)37-18-8-16-31(3)20-23-10-15-28(35-4)29(19-23)36-5/h6-7,9-15,17,19,21-22H,8,16,18,20H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 536.69 g/mol, XLogP of 5.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 10030117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).