N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride

C27H39ClN2O3S — CID 19800255

IUPACN-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(CC)cn3ccccc23)cc1.Cl
InChIInChI=1S/C27H38N2O3S.ClH/c1-4-7-17-28(18-8-5-2)19-11-21-32-24-13-15-25(16-14-24)33(30,31)27-23(6-3)22-29-20-10-9-12-26(27)29;/h9-10,12-16,20,22H,4-8,11,17-19,21H2,1-3H3;1H
InChIKeyGOJLFELDGDGKFH-UHFFFAOYSA-N
MW507.14 g/mol
LogP6.43
Rot. Bonds14

About N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride

N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride (PubChem CID 19800255) has the molecular formula C27H39ClN2O3S and a molecular weight of 507.14 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
PubChem CID19800255
Molecular FormulaC27H39ClN2O3S
Molecular Weight507.14 g/mol
Exact Mass506.24
IUPAC NameN-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(CC)cn3ccccc23)cc1.Cl
InChIInChI=1S/C27H38N2O3S.ClH/c1-4-7-17-28(18-8-5-2)19-11-21-32-24-13-15-25(16-14-24)33(30,31)27-23(6-3)22-29-20-10-9-12-26(27)29;/h9-10,12-16,20,22H,4-8,11,17-19,21H2,1-3H3;1H
InChIKeyGOJLFELDGDGKFH-UHFFFAOYSA-N
XLogP6.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.14
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 67807729
N-butyl-N-[3-(4-imidazo[1,2-a]pyridin-2-ylphenoxy)propyl]butan-1-amine;hydrochloride
CID 52947788
3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 142696829
1-[4-(4-bromobutoxy)phenyl]sulfonyl-2-propan-2-ylindolizine;cyclohexane
CID 160924668
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;oxalic acid
CID 19800280
N-[1-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]-2-methylpropan-2-amine
CID 57298865
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828
N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
CID 70043817
N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 10006046
N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751770
N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 57136840

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?
The IUPAC name of N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride (CID 19800255) is N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2c(CC)cn3ccccc23)cc1.Cl.
What is the InChIKey of N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?
The InChIKey is GOJLFELDGDGKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O3S.ClH/c1-4-7-17-28(18-8-5-2)19-11-21-32-24-13-15-25(16-14-24)33(30,31)27-23(6-3)22-29-20-10-9-12-26(27)29;/h9-10,12-16,20,22H,4-8,11,17-19,21H2,1-3H3;1H.
What are the key properties of N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride?
N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride has a molecular weight of 507.14 g/mol, XLogP of 6.43, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 19800255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).