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

C29H34N2O5S — CID 15163120

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C29H34N2O5S/c1-21(2)25-20-31-16-6-5-8-26(31)29(25)37(32,33)24-12-10-23(11-13-24)36-17-7-15-30-19-22-9-14-27(34-3)28(18-22)35-4/h5-6,8-14,16,18,20-21,30H,7,15,17,19H2,1-4H3
InChIKeyNIOVWDWNPNKWSM-UHFFFAOYSA-N
MW522.67 g/mol
LogP5.47
Rot. Bonds12

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

N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 15163120) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
PubChem CID15163120
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1ccc(CNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C29H34N2O5S/c1-21(2)25-20-31-16-6-5-8-26(31)29(25)37(32,33)24-12-10-23(11-13-24)36-17-7-15-30-19-22-9-14-27(34-3)28(18-22)35-4/h5-6,8-14,16,18,20-21,30H,7,15,17,19H2,1-4H3
InChIKeyNIOVWDWNPNKWSM-UHFFFAOYSA-N
XLogP5.47
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3,4-dimethoxyphenyl)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-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (CID 15163120) is N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is COc1ccc(CNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is NIOVWDWNPNKWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-21(2)25-20-31-16-6-5-8-26(31)29(25)37(32,33)24-12-10-23(11-13-24)36-17-7-15-30-19-22-9-14-27(34-3)28(18-22)35-4/h5-6,8-14,16,18,20-21,30H,7,15,17,19H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 522.67 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 15163120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).