N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide

C21H27NO4S — CID 18520071

IUPACN-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)Nc1ccc(Oc2cccc3c2CC(CO)C3)cc1
InChIInChI=1S/C21H27NO4S/c1-2-3-4-12-27(24,25)22-18-8-10-19(11-9-18)26-21-7-5-6-17-13-16(15-23)14-20(17)21/h5-11,16,22-23H,2-4,12-15H2,1H3
InChIKeyLCLZTKHMNDLELR-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.12
Rot. Bonds9

About N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide

N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide (PubChem CID 18520071) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide
PubChem CID18520071
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)Nc1ccc(Oc2cccc3c2CC(CO)C3)cc1
InChIInChI=1S/C21H27NO4S/c1-2-3-4-12-27(24,25)22-18-8-10-19(11-9-18)26-21-7-5-6-17-13-16(15-23)14-20(17)21/h5-11,16,22-23H,2-4,12-15H2,1H3
InChIKeyLCLZTKHMNDLELR-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide?
The IUPAC name of N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide (CID 18520071) is N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide.
What is the SMILES notation for N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide?
The canonical SMILES for N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide is CCCCCS(=O)(=O)Nc1ccc(Oc2cccc3c2CC(CO)C3)cc1.
What is the InChIKey of N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide?
The InChIKey is LCLZTKHMNDLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-2-3-4-12-27(24,25)22-18-8-10-19(11-9-18)26-21-7-5-6-17-13-16(15-23)14-20(17)21/h5-11,16,22-23H,2-4,12-15H2,1H3.
What are the key properties of N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide?
N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide has a molecular weight of 389.52 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(hydroxymethyl)-2,3-dihydro-1H-inden-4-yl]oxy]phenyl]pentane-1-sulfonamide is sourced from PubChem (CID 18520071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).