2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine

C25H34N2O3S — CID 57317450

IUPAC2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine
SMILESCc1cccn2cc(C(C)C)c(S(=O)(=O)c3ccc(OCCCNCC(C)C)cc3)c12
InChIInChI=1S/C25H34N2O3S/c1-18(2)16-26-13-7-15-30-21-9-11-22(12-10-21)31(28,29)25-23(19(3)4)17-27-14-6-8-20(5)24(25)27/h6,8-12,14,17-19,26H,7,13,15-16H2,1-5H3
InChIKeyDLJZZKFHJSZWGG-UHFFFAOYSA-N
MW442.63 g/mol
LogP5.22
Rot. Bonds10

About 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine

2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine (PubChem CID 57317450) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine
PubChem CID57317450
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine
SMILESCc1cccn2cc(C(C)C)c(S(=O)(=O)c3ccc(OCCCNCC(C)C)cc3)c12
InChIInChI=1S/C25H34N2O3S/c1-18(2)16-26-13-7-15-30-21-9-11-22(12-10-21)31(28,29)25-23(19(3)4)17-27-14-6-8-20(5)24(25)27/h6,8-12,14,17-19,26H,7,13,15-16H2,1-5H3
InChIKeyDLJZZKFHJSZWGG-UHFFFAOYSA-N
XLogP5.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-8-methyl-2-propan-2-ylindolizine
CID 14751730
3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 142696829
3,4,5-trimethoxy-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]aniline
CID 24896271
1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
CID 160924668
2-methyl-N-[3-(4-propoxyphenoxy)propyl]propan-1-amine
CID 62485131
N'-(2-methylpropyl)-N-(3-phenoxypropyl)ethane-1,2-diamine
CID 113405493
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine
CID 24896403
2-methyl-N-[3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]propan-2-amine
CID 10049017
2-methyl-N-[3-(2-phenoxyethoxy)propyl]propan-1-amine
CID 62456357
N-[2-(4-fluorophenoxy)ethyl]-2-methylpropan-1-amine
CID 60685910
N-(2-methylpropyl)-5-naphthalen-2-yloxypentan-1-amine
CID 63498763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine (CID 57317450) is 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine is Cc1cccn2cc(C(C)C)c(S(=O)(=O)c3ccc(OCCCNCC(C)C)cc3)c12.
What is the InChIKey of 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine?
The InChIKey is DLJZZKFHJSZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-18(2)16-26-13-7-15-30-21-9-11-22(12-10-21)31(28,29)25-23(19(3)4)17-27-14-6-8-20(5)24(25)27/h6,8-12,14,17-19,26H,7,13,15-16H2,1-5H3.
What are the key properties of 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine?
2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine has a molecular weight of 442.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine is sourced from PubChem (CID 57317450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).