N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine

C25H26ClN3O3S — CID 164627505

IUPACN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3Cl)cccc21
InChIInChI=1S/C25H26ClN3O3S/c26-23-10-5-4-7-20(23)19-28-15-14-27-16-18-32-25-12-6-11-24-22(25)13-17-29(24)33(30,31)21-8-2-1-3-9-21/h1-13,17,27-28H,14-16,18-19H2
InChIKeyZQCBFXXNIMDVLV-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.29
Rot. Bonds11

About N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine

N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine (PubChem CID 164627505) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine
PubChem CID164627505
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC NameN-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine
SMILESO=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3Cl)cccc21
InChIInChI=1S/C25H26ClN3O3S/c26-23-10-5-4-7-20(23)19-28-15-14-27-16-18-32-25-12-6-11-24-22(25)13-17-29(24)33(30,31)21-8-2-1-3-9-21/h1-13,17,27-28H,14-16,18-19H2
InChIKeyZQCBFXXNIMDVLV-UHFFFAOYSA-N
XLogP4.29
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine (CID 164627505) is N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine is O=S(=O)(c1ccccc1)n1ccc2c(OCCNCCNCc3ccccc3Cl)cccc21.
What is the InChIKey of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is ZQCBFXXNIMDVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c26-23-10-5-4-7-20(23)19-28-15-14-27-16-18-32-25-12-6-11-24-22(25)13-17-29(24)33(30,31)21-8-2-1-3-9-21/h1-13,17,27-28H,14-16,18-19H2.
What are the key properties of N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine?
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 484.02 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(2-chlorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 164627505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).