N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide

C27H30N2O2S — CID 58615642

IUPACN-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCc2cccc(Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C27H30N2O2S/c1-2-3-4-8-21-13-15-25(16-14-21)32(30,31)29-19-23-10-7-9-22(17-23)18-24-20-28-27-12-6-5-11-26(24)27/h5-7,9-17,20,28-29H,2-4,8,18-19H2,1H3
InChIKeyOGCVSGJPFGHWJJ-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.97
Rot. Bonds10

About N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide

N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide (PubChem CID 58615642) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide
PubChem CID58615642
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NCc2cccc(Cc3c[nH]c4ccccc34)c2)cc1
InChIInChI=1S/C27H30N2O2S/c1-2-3-4-8-21-13-15-25(16-14-21)32(30,31)29-19-23-10-7-9-22(17-23)18-24-20-28-27-12-6-5-11-26(24)27/h5-7,9-17,20,28-29H,2-4,8,18-19H2,1H3
InChIKeyOGCVSGJPFGHWJJ-UHFFFAOYSA-N
XLogP5.97
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 84556939
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
3-heptyl-1H-indole
CID 15360907
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2737664
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
N-(1H-indol-3-ylmethyl)-3-phenylpropane-1-sulfonamide
CID 110357490
1,3-bis[(4-dodecylphenyl)methyl]benzene
CID 58298682
N-butyl-3-[2-(1H-indol-3-yl)ethylsulfamoyl]benzamide
CID 109062575
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
CID 11625805
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
4-(cyclopropanecarbonyl)-N-(1H-indol-3-ylmethyl)benzenesulfonamide
CID 110406911

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide (CID 58615642) is N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCc2cccc(Cc3c[nH]c4ccccc34)c2)cc1.
What is the InChIKey of N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide?
The InChIKey is OGCVSGJPFGHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-2-3-4-8-21-13-15-25(16-14-21)32(30,31)29-19-23-10-7-9-22(17-23)18-24-20-28-27-12-6-5-11-26(24)27/h5-7,9-17,20,28-29H,2-4,8,18-19H2,1H3.
What are the key properties of N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide?
N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide has a molecular weight of 446.62 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-indol-3-ylmethyl)phenyl]methyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 58615642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).