1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide

C23H24F2N2O7S2 — CID 141157222

IUPAC1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCCOc1c(F)cccc1NS(=O)(=O)c1ccc(OC)c(S(=O)(=O)Nc2cccc(F)c2OCC)c1
InChIInChI=1S/C23H24F2N2O7S2/c1-4-33-22-16(24)8-6-10-18(22)26-35(28,29)15-12-13-20(32-3)21(14-15)36(30,31)27-19-11-7-9-17(25)23(19)34-5-2/h6-14,26-27H,4-5H2,1-3H3
InChIKeyHCRGSDSUHOYEAB-UHFFFAOYSA-N
MW542.58 g/mol
LogP4.37
Rot. Bonds11

About 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide

1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide (PubChem CID 141157222) has the molecular formula C23H24F2N2O7S2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide
PubChem CID141157222
Molecular FormulaC23H24F2N2O7S2
Molecular Weight542.58 g/mol
Exact Mass542.10
IUPAC Name1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide
SMILESCCOc1c(F)cccc1NS(=O)(=O)c1ccc(OC)c(S(=O)(=O)Nc2cccc(F)c2OCC)c1
InChIInChI=1S/C23H24F2N2O7S2/c1-4-33-22-16(24)8-6-10-18(22)26-35(28,29)15-12-13-20(32-3)21(14-15)36(30,31)27-19-11-7-9-17(25)23(19)34-5-2/h6-14,26-27H,4-5H2,1-3H3
InChIKeyHCRGSDSUHOYEAB-UHFFFAOYSA-N
XLogP4.37
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-N,3-N-bis(3-fluoro-2-propan-2-yloxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157396
4-methoxy-1-N,3-N-bis(2-propoxyphenyl)benzene-1,3-disulfonamide
CID 25060735
1-N,3-N-bis(2-fluoro-3-nitrosophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157297
1-N,3-N-bis(4-fluoro-2-methylphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 138393240
1-N,3-N-bis(4-fluoro-3-propoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157115
N-(2,6-difluorophenyl)-4-ethoxy-3-methylbenzenesulfonamide
CID 39825088
N-(2-fluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727137
2,5-diethoxy-N-(2-fluorophenyl)benzenesulfonamide
CID 7574411
1-N,3-N-bis(5-fluoro-2-iodophenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157193
3-chloro-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 974272
1-N,3-N-bis(4-chloro-2-fluoro-6-methoxyphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 141157254
N-(2,3-dimethoxyphenyl)-4-fluorobenzenesulfonamide
CID 3576205

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide (CID 141157222) is 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide is CCOc1c(F)cccc1NS(=O)(=O)c1ccc(OC)c(S(=O)(=O)Nc2cccc(F)c2OCC)c1.
What is the InChIKey of 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide?
The InChIKey is HCRGSDSUHOYEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O7S2/c1-4-33-22-16(24)8-6-10-18(22)26-35(28,29)15-12-13-20(32-3)21(14-15)36(30,31)27-19-11-7-9-17(25)23(19)34-5-2/h6-14,26-27H,4-5H2,1-3H3.
What are the key properties of 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide?
1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide has a molecular weight of 542.58 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-ethoxy-3-fluorophenyl)-4-methoxybenzene-1,3-disulfonamide is sourced from PubChem (CID 141157222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).