4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide

C17H21FN2O4S2 — CID 2681633

IUPAC4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C)cc1
InChIInChI=1S/C17H21FN2O4S2/c1-4-20(5-2)26(23,24)16-9-7-15(8-10-16)25(21,22)19-17-11-6-14(18)12-13(17)3/h6-12,19H,4-5H2,1-3H3
InChIKeyONZHTNFPYOZOCJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.97
Rot. Bonds7

About 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide

4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide (PubChem CID 2681633) has the molecular formula C17H21FN2O4S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide
PubChem CID2681633
Molecular FormulaC17H21FN2O4S2
Molecular Weight400.50 g/mol
Exact Mass400.09
IUPAC Name4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C)cc1
InChIInChI=1S/C17H21FN2O4S2/c1-4-20(5-2)26(23,24)16-9-7-15(8-10-16)25(21,22)19-17-11-6-14(18)12-13(17)3/h6-12,19H,4-5H2,1-3H3
InChIKeyONZHTNFPYOZOCJ-UHFFFAOYSA-N
XLogP2.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
CID 2681540
N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 6470682
N-(4-fluoro-2-methylphenyl)-4-hydrazinylbenzenesulfonamide
CID 43455060
3-chloro-N-(4-fluoro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 5003390
N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100694437
N-(4-amino-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 16774316
4-bromo-3-fluoro-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 97161961
N-(4-butyl-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 3597119
2-[4-[(4-fluoro-2-methylphenyl)sulfamoyl]phenoxy]acetic acid
CID 56812215
N-[5-(diethylsulfamoyl)-2-(propylamino)phenyl]-2,5-difluorobenzenesulfonamide
CID 24580769
N-(4-fluoro-2-methylphenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629227
4-(ethylamino)-N-(5-fluoro-2-methylphenyl)benzenesulfonamide
CID 62145399

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide (CID 2681633) is 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2C)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide?
The InChIKey is ONZHTNFPYOZOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4S2/c1-4-20(5-2)26(23,24)16-9-7-15(8-10-16)25(21,22)19-17-11-6-14(18)12-13(17)3/h6-12,19H,4-5H2,1-3H3.
What are the key properties of 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide?
4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide has a molecular weight of 400.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 2681633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).