N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide

C18H20F2N2O4S2 — CID 175016364

IUPACN-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide
SMILESCC(C)C(=O)NOc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C18H20F2N2O4S2/c1-12(2)18(23)22-26-17-15(19)10-13(11-16(17)20)27-9-8-21-28(24,25)14-6-4-3-5-7-14/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,23)
InChIKeyCTJVSHHIHWSCHB-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.10
Rot. Bonds9

About N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide

N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide (PubChem CID 175016364) has the molecular formula C18H20F2N2O4S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide
PubChem CID175016364
Molecular FormulaC18H20F2N2O4S2
Molecular Weight430.50 g/mol
Exact Mass430.08
IUPAC NameN-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide
SMILESCC(C)C(=O)NOc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C18H20F2N2O4S2/c1-12(2)18(23)22-26-17-15(19)10-13(11-16(17)20)27-9-8-21-28(24,25)14-6-4-3-5-7-14/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,23)
InChIKeyCTJVSHHIHWSCHB-UHFFFAOYSA-N
XLogP3.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]methyl acetate
CID 151450795
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]propanoic acid
CID 11744556
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]-N-hydroxyacetamide
CID 10389184
4-chloro-N-[2-(3,5-difluoro-4-hydroxyphenyl)sulfanylethyl]benzenesulfonamide
CID 10339700
2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10318745
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
2-[2,6-difluoro-4-[2-(phenylsulfanylamino)ethylsulfanyl]phenoxy]acetamide
CID 145228359
2-[4-[2-[(4-fluorophenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10249487
2-amino-N-[2-(benzenesulfonamido)ethyl]-3-methylpentanamide
CID 119704272
N-[2-(benzenesulfonamido)ethyl]-2-(3-fluorophenoxy)propanamide
CID 78852521
2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid
CID 57203623

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide?
The IUPAC name of N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide (CID 175016364) is N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide?
The canonical SMILES for N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide is CC(C)C(=O)NOc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide?
The InChIKey is CTJVSHHIHWSCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S2/c1-12(2)18(23)22-26-17-15(19)10-13(11-16(17)20)27-9-8-21-28(24,25)14-6-4-3-5-7-14/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,23).
What are the key properties of N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide?
N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide has a molecular weight of 430.50 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]-2-methylpropanamide is sourced from PubChem (CID 175016364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).