N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide

C16H19FN2O5S2 — CID 4919375

IUPACN-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide
SMILESCc1c(F)cccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C16H19FN2O5S2/c1-12-15(17)4-3-5-16(12)19-26(22,23)14-8-6-13(7-9-14)24-11-10-18-25(2,20)21/h3-9,18-19H,10-11H2,1-2H3
InChIKeyDTCYCBYHMBYXDF-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.86
Rot. Bonds8

About N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide

N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide (PubChem CID 4919375) has the molecular formula C16H19FN2O5S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide
PubChem CID4919375
Molecular FormulaC16H19FN2O5S2
Molecular Weight402.47 g/mol
Exact Mass402.07
IUPAC NameN-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide
SMILESCc1c(F)cccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIInChI=1S/C16H19FN2O5S2/c1-12-15(17)4-3-5-16(12)19-26(22,23)14-8-6-13(7-9-14)24-11-10-18-25(2,20)21/h3-9,18-19H,10-11H2,1-2H3
InChIKeyDTCYCBYHMBYXDF-UHFFFAOYSA-N
XLogP1.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.86
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-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide (CID 4919375) is N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide is Cc1c(F)cccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
The InChIKey is DTCYCBYHMBYXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O5S2/c1-12-15(17)4-3-5-16(12)19-26(22,23)14-8-6-13(7-9-14)24-11-10-18-25(2,20)21/h3-9,18-19H,10-11H2,1-2H3.
What are the key properties of N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide?
N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-4-[2-(methanesulfonamido)ethoxy]benzenesulfonamide is sourced from PubChem (CID 4919375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).