N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide

C19H23FN2O4S — CID 120715810

IUPACN-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide
SMILESNc1ccc(CCNS(=O)(=O)c2ccc(OCC3CCOC3)c(F)c2)cc1
InChIInChI=1S/C19H23FN2O4S/c20-18-11-17(5-6-19(18)26-13-15-8-10-25-12-15)27(23,24)22-9-7-14-1-3-16(21)4-2-14/h1-6,11,15,22H,7-10,12-13,21H2
InChIKeyZTQWVIXHFNVYMZ-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.34
Rot. Bonds8

About N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide

N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide (PubChem CID 120715810) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide
PubChem CID120715810
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide
SMILESNc1ccc(CCNS(=O)(=O)c2ccc(OCC3CCOC3)c(F)c2)cc1
InChIInChI=1S/C19H23FN2O4S/c20-18-11-17(5-6-19(18)26-13-15-8-10-25-12-15)27(23,24)22-9-7-14-1-3-16(21)4-2-14/h1-6,11,15,22H,7-10,12-13,21H2
InChIKeyZTQWVIXHFNVYMZ-UHFFFAOYSA-N
XLogP2.34
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(oxolan-3-ylmethoxy)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 120709028
N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide
CID 120715714
4-ethoxy-3-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890649
N-[2-(4-aminophenyl)ethyl]-1-(oxolan-3-yl)methanesulfonamide;hydrochloride
CID 120715713
[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methanol
CID 107690615
4-amino-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114420
N-[[3-fluoro-4-(oxolan-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687270
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
N-(3-aminopropyl)-5-chloro-2-(oxolan-3-ylmethoxy)benzenesulfonamide;hydrochloride
CID 120706793
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
5-fluoro-2-(oxolan-3-ylmethoxy)benzenesulfonamide
CID 62104424
N-[2-(4-aminophenyl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120715684

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide (CID 120715810) is N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide is Nc1ccc(CCNS(=O)(=O)c2ccc(OCC3CCOC3)c(F)c2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide?
The InChIKey is ZTQWVIXHFNVYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c20-18-11-17(5-6-19(18)26-13-15-8-10-25-12-15)27(23,24)22-9-7-14-1-3-16(21)4-2-14/h1-6,11,15,22H,7-10,12-13,21H2.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide?
N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide has a molecular weight of 394.47 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-fluoro-4-(oxolan-3-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 120715810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).