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

C30H36N2O5S — CID 15163127

IUPACN-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1cc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1
InChIInChI=1S/C30H36N2O5S/c1-22(2)28-21-32-16-6-5-8-29(32)30(28)38(33,34)27-11-9-24(10-12-27)37-17-7-14-31-15-13-23-18-25(35-3)20-26(19-23)36-4/h5-6,8-12,16,18-22,31H,7,13-15,17H2,1-4H3
InChIKeyCDTOKNFRMSVMMU-UHFFFAOYSA-N
MW536.69 g/mol
LogP5.51
Rot. Bonds13

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

N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (PubChem CID 15163127) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
PubChem CID15163127
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC NameN-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
SMILESCOc1cc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1
InChIInChI=1S/C30H36N2O5S/c1-22(2)28-21-32-16-6-5-8-29(32)30(28)38(33,34)27-11-9-24(10-12-27)37-17-7-14-31-15-13-23-18-25(35-3)20-26(19-23)36-4/h5-6,8-12,16,18-22,31H,7,13-15,17H2,1-4H3
InChIKeyCDTOKNFRMSVMMU-UHFFFAOYSA-N
XLogP5.51
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 55.51
H-Bond Donors ≤ 51
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]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The IUPAC name of N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine (CID 15163127) is N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine.
What is the SMILES notation for N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The canonical SMILES for N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is COc1cc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc(OC)c1.
What is the InChIKey of N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
The InChIKey is CDTOKNFRMSVMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-22(2)28-21-32-16-6-5-8-29(32)30(28)38(33,34)27-11-9-24(10-12-27)37-17-7-14-31-15-13-23-18-25(35-3)20-26(19-23)36-4/h5-6,8-12,16,18-22,31H,7,13-15,17H2,1-4H3.
What are the key properties of N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine?
N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine has a molecular weight of 536.69 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine is sourced from PubChem (CID 15163127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).