N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine

C28H26N2O3S — CID 164629020

IUPACN-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
SMILESCc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C28H26N2O3S/c1-21-7-4-8-22(19-21)20-29-16-18-33-27-13-6-12-26-25(27)15-17-30(26)34(31,32)28-14-5-10-23-9-2-3-11-24(23)28/h2-15,17,19,29H,16,18,20H2,1H3
InChIKeyTUJNEQDEURDKIV-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.51
Rot. Bonds8

About N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine

N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine (PubChem CID 164629020) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
PubChem CID164629020
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC NameN-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine
SMILESCc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C28H26N2O3S/c1-21-7-4-8-22(19-21)20-29-16-18-33-27-13-6-12-26-25(27)15-17-30(26)34(31,32)28-14-5-10-23-9-2-3-11-24(23)28/h2-15,17,19,29H,16,18,20H2,1H3
InChIKeyTUJNEQDEURDKIV-UHFFFAOYSA-N
XLogP5.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.51
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

4-[2-(3-Naphthalen-2-yl-8-aza-bicyclo[3.2.1]oct-2-en-8-yl)-ethoxy]-1H-indole
CID 10222267
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-methylethanamine
CID 11461668
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-benzylethanamine
CID 44389529
4-(4-methoxy-1H-indol-1-ylsulfonyl)benzenamine
CID 44413494
{2-[5-Methoxy-1-(naphthalene-1-sulfonyl)-1H-indol-3-yl]-ethyl}-dimethyl-amine
CID 10319296
2-(5-Methoxy-1-naphthalen-1-ylsulfonylindol-3-yl)ethanamine
CID 44398325
N-(3,4-difluorophenylsulfonyl)-2-(3-(naphthalen-2-ylthio)-1H-indol-4-yloxy)acetamide
CID 44570036
N-(4-methoxyphenylsulfonyl)-2-(3-(naphthalen-2-ylthio)-1H-indol-4-yloxy)acetamide
CID 44570230
N,N-dimethyl-1-(2-naphthalen-1-ylsulfonyl-7-oxa-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-6-yl)methanamine
CID 137646045
N-[4-[[2-[1-(benzenesulfonyl)indol-4-yl]oxyethylamino]methyl]phenyl]acetamide
CID 164610804
2-[1-(benzenesulfonyl)indol-4-yl]oxy-N-(pyridin-2-ylmethyl)ethanamine
CID 164611660
N-[2-[1-(benzenesulfonyl)indol-4-yl]oxyethyl]-N'-[(4-fluorophenyl)methyl]ethane-1,2-diamine
CID 164616201

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
The IUPAC name of N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine (CID 164629020) is N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine is Cc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2cccc3ccccc23)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
The InChIKey is TUJNEQDEURDKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-21-7-4-8-22(19-21)20-29-16-18-33-27-13-6-12-26-25(27)15-17-30(26)34(31,32)28-14-5-10-23-9-2-3-11-24(23)28/h2-15,17,19,29H,16,18,20H2,1H3.
What are the key properties of N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine?
N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine has a molecular weight of 470.59 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-2-(1-naphthalen-1-ylsulfonylindol-4-yl)oxyethanamine is sourced from PubChem (CID 164629020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).