2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide

C21H26N2O5S2 — CID 3130332

IUPAC2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)CC)ccc1-2
InChIInChI=1S/C21H26N2O5S2/c1-5-13(3)22-29(25,26)15-7-9-17-18-10-8-16(30(27,28)23-14(4)6-2)12-20(18)21(24)19(17)11-15/h7-14,22-23H,5-6H2,1-4H3
InChIKeyLTYBNZZCPIEIRT-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.05
Rot. Bonds8

About 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide

2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide (PubChem CID 3130332) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide.

Molecular Properties

Compound Name2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide
PubChem CID3130332
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)CC)ccc1-2
InChIInChI=1S/C21H26N2O5S2/c1-5-13(3)22-29(25,26)15-7-9-17-18-10-8-16(30(27,28)23-14(4)6-2)12-20(18)21(24)19(17)11-15/h7-14,22-23H,5-6H2,1-4H3
InChIKeyLTYBNZZCPIEIRT-UHFFFAOYSA-N
XLogP3.05
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide?
The IUPAC name of 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide (CID 3130332) is 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide.
What is the SMILES notation for 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide?
The canonical SMILES for 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide is CCC(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)CC)ccc1-2.
What is the InChIKey of 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide?
The InChIKey is LTYBNZZCPIEIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-5-13(3)22-29(25,26)15-7-9-17-18-10-8-16(30(27,28)23-14(4)6-2)12-20(18)21(24)19(17)11-15/h7-14,22-23H,5-6H2,1-4H3.
What are the key properties of 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide?
2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide has a molecular weight of 450.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-di(butan-2-yl)-9-oxofluorene-2,7-disulfonamide is sourced from PubChem (CID 3130332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).