4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

C18H21FN2O5S2 — CID 651352

IUPAC4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1
InChIInChI=1S/C18H21FN2O5S2/c19-18-6-2-1-4-14(18)12-21(13-15-5-3-11-26-15)28(24,25)17-9-7-16(8-10-17)27(20,22)23/h1-2,4,6-10,15H,3,5,11-13H2,(H2,20,22,23)
InChIKeyMNNCPOJHQHOHSV-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.84
Rot. Bonds7

About 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide

4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 651352) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID651352
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1
InChIInChI=1S/C18H21FN2O5S2/c19-18-6-2-1-4-14(18)12-21(13-15-5-3-11-26-15)28(24,25)17-9-7-16(8-10-17)27(20,22)23/h1-2,4,6-10,15H,3,5,11-13H2,(H2,20,22,23)
InChIKeyMNNCPOJHQHOHSV-UHFFFAOYSA-N
XLogP1.84
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide (CID 651352) is 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)CC2CCCO2)cc1.
What is the InChIKey of 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is MNNCPOJHQHOHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c19-18-6-2-1-4-14(18)12-21(13-15-5-3-11-26-15)28(24,25)17-9-7-16(8-10-17)27(20,22)23/h1-2,4,6-10,15H,3,5,11-13H2,(H2,20,22,23).
What are the key properties of 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide?
4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 428.51 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 651352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).