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

C31H38N2O5S — CID 15163118

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine
SMILESCOc1ccc(CN(C)CCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-10-28(33)31(27)39(34,35)26-14-12-25(13-15-26)38-19-9-8-17-32(3)21-24-11-16-29(36-4)30(20-24)37-5/h6-7,10-16,18,20,22-23H,8-9,17,19,21H2,1-5H3
InChIKeyTYHJTHRDXNOUJP-UHFFFAOYSA-N
MW550.72 g/mol
LogP6.20
Rot. Bonds13

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

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine (PubChem CID 15163118) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine
PubChem CID15163118
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine
SMILESCOc1ccc(CN(C)CCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIInChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-10-28(33)31(27)39(34,35)26-14-12-25(13-15-26)38-19-9-8-17-32(3)21-24-11-16-29(36-4)30(20-24)37-5/h6-7,10-16,18,20,22-23H,8-9,17,19,21H2,1-5H3
InChIKeyTYHJTHRDXNOUJP-UHFFFAOYSA-N
XLogP6.20
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.20
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-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine (CID 15163118) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine is COc1ccc(CN(C)CCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
The InChIKey is TYHJTHRDXNOUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-10-28(33)31(27)39(34,35)26-14-12-25(13-15-26)38-19-9-8-17-32(3)21-24-11-16-29(36-4)30(20-24)37-5/h6-7,10-16,18,20,22-23H,8-9,17,19,21H2,1-5H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine has a molecular weight of 550.72 g/mol, XLogP of 6.20, 13 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-4-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]butan-1-amine is sourced from PubChem (CID 15163118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).