N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine

C27H24N2O3S — CID 164623922

IUPACN-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
SMILESO=S(=O)(c1cccc2ccccc12)n1ccc2c(OCCNCc3ccccc3)cccc21
InChIInChI=1S/C27H24N2O3S/c30-33(31,27-15-6-11-22-10-4-5-12-23(22)27)29-18-16-24-25(29)13-7-14-26(24)32-19-17-28-20-21-8-2-1-3-9-21/h1-16,18,28H,17,19-20H2
InChIKeyKDUPOZXXJNAMJQ-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.20
Rot. Bonds8

About N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine

N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine (PubChem CID 164623922) has the molecular formula C27H24N2O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine.

Molecular Properties

Compound NameN-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
PubChem CID164623922
Molecular FormulaC27H24N2O3S
Molecular Weight456.57 g/mol
Exact Mass456.15
IUPAC NameN-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
SMILESO=S(=O)(c1cccc2ccccc12)n1ccc2c(OCCNCc3ccccc3)cccc21
InChIInChI=1S/C27H24N2O3S/c30-33(31,27-15-6-11-22-10-4-5-12-23(22)27)29-18-16-24-25(29)13-7-14-26(24)32-19-17-28-20-21-8-2-1-3-9-21/h1-16,18,28H,17,19-20H2
InChIKeyKDUPOZXXJNAMJQ-UHFFFAOYSA-N
XLogP5.20
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
The IUPAC name of N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine (CID 164623922) is N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine.
What is the SMILES notation for N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
The canonical SMILES for N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine is O=S(=O)(c1cccc2ccccc12)n1ccc2c(OCCNCc3ccccc3)cccc21.
What is the InChIKey of N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
The InChIKey is KDUPOZXXJNAMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S/c30-33(31,27-15-6-11-22-10-4-5-12-23(22)27)29-18-16-24-25(29)13-7-14-26(24)32-19-17-28-20-21-8-2-1-3-9-21/h1-16,18,28H,17,19-20H2.
What are the key properties of N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine has a molecular weight of 456.57 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine is sourced from PubChem (CID 164623922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).