1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide

C27H27FN2O5S2 — CID 1176993

IUPAC1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIInChI=1S/C27H27FN2O5S2/c1-2-29(19-22-7-4-3-5-8-22)36(31,32)26-14-16-27(17-15-26)37(33,34)30(21-25-9-6-18-35-25)20-23-10-12-24(28)13-11-23/h3-18H,2,19-21H2,1H3
InChIKeyODKDHMPYOVBPGA-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.02
Rot. Bonds11

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

1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide (PubChem CID 1176993) has the molecular formula C27H27FN2O5S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide
PubChem CID1176993
Molecular FormulaC27H27FN2O5S2
Molecular Weight542.65 g/mol
Exact Mass542.13
IUPAC Name1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIInChI=1S/C27H27FN2O5S2/c1-2-29(19-22-7-4-3-5-8-22)36(31,32)26-14-16-27(17-15-26)37(33,34)30(21-25-9-6-18-35-25)20-23-10-12-24(28)13-11-23/h3-18H,2,19-21H2,1H3
InChIKeyODKDHMPYOVBPGA-UHFFFAOYSA-N
XLogP5.02
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
The IUPAC name of 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide (CID 1176993) is 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1.
What is the InChIKey of 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
The InChIKey is ODKDHMPYOVBPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S2/c1-2-29(19-22-7-4-3-5-8-22)36(31,32)26-14-16-27(17-15-26)37(33,34)30(21-25-9-6-18-35-25)20-23-10-12-24(28)13-11-23/h3-18H,2,19-21H2,1H3.
What are the key properties of 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide?
1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide has a molecular weight of 542.65 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-(furan-2-ylmethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 1176993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).