1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide

C16H18ClFN2O4S2 — CID 2681575

IUPAC1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H18ClFN2O4S2/c1-3-20(4-2)26(23,24)14-8-6-13(7-9-14)25(21,22)19-12-5-10-16(18)15(17)11-12/h5-11,19H,3-4H2,1-2H3
InChIKeySAYAAGLVDQOLRI-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.31
Rot. Bonds7

About 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide

1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide (PubChem CID 2681575) has the molecular formula C16H18ClFN2O4S2 and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
PubChem CID2681575
Molecular FormulaC16H18ClFN2O4S2
Molecular Weight420.92 g/mol
Exact Mass420.04
IUPAC Name1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H18ClFN2O4S2/c1-3-20(4-2)26(23,24)14-8-6-13(7-9-14)25(21,22)19-12-5-10-16(18)15(17)11-12/h5-11,19H,3-4H2,1-2H3
InChIKeySAYAAGLVDQOLRI-UHFFFAOYSA-N
XLogP3.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide (CID 2681575) is 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The InChIKey is SAYAAGLVDQOLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O4S2/c1-3-20(4-2)26(23,24)14-8-6-13(7-9-14)25(21,22)19-12-5-10-16(18)15(17)11-12/h5-11,19H,3-4H2,1-2H3.
What are the key properties of 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide has a molecular weight of 420.92 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-4-fluorophenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 2681575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).