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

C30H36N2O4S — CID 15163124

IUPACN-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1
InChIInChI=1S/C30H36N2O4S/c1-23(2)28-22-32-19-6-5-8-29(32)30(28)37(33,34)27-15-13-26(14-16-27)36-21-7-18-31(3)20-17-24-9-11-25(35-4)12-10-24/h5-6,8-16,19,22-23H,7,17-18,20-21H2,1-4H3
InChIKeyQRENGZQQNFRNRN-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.85
Rot. Bonds12

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

N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 15163124) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
PubChem CID15163124
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1
InChIInChI=1S/C30H36N2O4S/c1-23(2)28-22-32-19-6-5-8-29(32)30(28)37(33,34)27-15-13-26(14-16-27)36-21-7-18-31(3)20-17-24-9-11-25(35-4)12-10-24/h5-6,8-16,19,22-23H,7,17-18,20-21H2,1-4H3
InChIKeyQRENGZQQNFRNRN-UHFFFAOYSA-N
XLogP5.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (CID 15163124) is N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is QRENGZQQNFRNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-23(2)28-22-32-19-6-5-8-29(32)30(28)37(33,34)27-15-13-26(14-16-27)36-21-7-18-31(3)20-17-24-9-11-25(35-4)12-10-24/h5-6,8-16,19,22-23H,7,17-18,20-21H2,1-4H3.
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 520.70 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 15163124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).