N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide

C18H21FN2O4S — CID 120724223

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide
SMILESCOCCOc1ccc(F)cc1S(=O)(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C18H21FN2O4S/c1-24-6-7-25-17-5-4-16(19)9-18(17)26(22,23)21-10-13-2-3-14-11-20-12-15(14)8-13/h2-5,8-9,20-21H,6-7,10-12H2,1H3
InChIKeyBHBDKWVAPJJMRN-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.93
Rot. Bonds8

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide (PubChem CID 120724223) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide
PubChem CID120724223
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide
SMILESCOCCOc1ccc(F)cc1S(=O)(=O)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C18H21FN2O4S/c1-24-6-7-25-17-5-4-16(19)9-18(17)26(22,23)21-10-13-2-3-14-11-20-12-15(14)8-13/h2-5,8-9,20-21H,6-7,10-12H2,1H3
InChIKeyBHBDKWVAPJJMRN-UHFFFAOYSA-N
XLogP1.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide (CID 120724223) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide is COCCOc1ccc(F)cc1S(=O)(=O)NCc1ccc2c(c1)CNC2.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide?
The InChIKey is BHBDKWVAPJJMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-24-6-7-25-17-5-4-16(19)9-18(17)26(22,23)21-10-13-2-3-14-11-20-12-15(14)8-13/h2-5,8-9,20-21H,6-7,10-12H2,1H3.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide has a molecular weight of 380.44 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-fluoro-2-(2-methoxyethoxy)benzenesulfonamide is sourced from PubChem (CID 120724223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).