N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide

C18H21FN2O3S — CID 15057550

IUPACN-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNCC1CCc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S/c19-15-6-9-17(10-7-15)25(22,23)21-12-11-20-13-16-8-5-14-3-1-2-4-18(14)24-16/h1-4,6-7,9-10,16,20-21H,5,8,11-13H2
InChIKeyMJZSUUYWCORWAN-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.09
Rot. Bonds7

About N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide

N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 15057550) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide
PubChem CID15057550
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC NameN-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCNCC1CCc2ccccc2O1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S/c19-15-6-9-17(10-7-15)25(22,23)21-12-11-20-13-16-8-5-14-3-1-2-4-18(14)24-16/h1-4,6-7,9-10,16,20-21H,5,8,11-13H2
InChIKeyMJZSUUYWCORWAN-UHFFFAOYSA-N
XLogP2.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.09
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-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide (CID 15057550) is N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCNCC1CCc2ccccc2O1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is MJZSUUYWCORWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c19-15-6-9-17(10-7-15)25(22,23)21-12-11-20-13-16-8-5-14-3-1-2-4-18(14)24-16/h1-4,6-7,9-10,16,20-21H,5,8,11-13H2.
What are the key properties of N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide?
N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 364.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-chromen-2-ylmethylamino)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 15057550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).