1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide

C25H30N2O5S2 — CID 174217646

IUPAC1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)c1c-2cc(C2CCCCC2)c(S(N)(=O)=O)c1C1CCCCC1
InChIInChI=1S/C25H30N2O5S2/c26-33(29,30)17-11-12-18-20-14-19(15-7-3-1-4-8-15)25(34(27,31)32)22(16-9-5-2-6-10-16)23(20)24(28)21(18)13-17/h11-16H,1-10H2,(H2,26,29,30)(H2,27,31,32)
InChIKeyBENUEOIIBRBBOA-UHFFFAOYSA-N
MW502.66 g/mol
LogP4.29
Rot. Bonds4

About 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide

1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide (PubChem CID 174217646) has the molecular formula C25H30N2O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide.

Molecular Properties

Compound Name1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide
PubChem CID174217646
Molecular FormulaC25H30N2O5S2
Molecular Weight502.66 g/mol
Exact Mass502.16
IUPAC Name1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C(=O)c1c-2cc(C2CCCCC2)c(S(N)(=O)=O)c1C1CCCCC1
InChIInChI=1S/C25H30N2O5S2/c26-33(29,30)17-11-12-18-20-14-19(15-7-3-1-4-8-15)25(34(27,31)32)22(16-9-5-2-6-10-16)23(20)24(28)21(18)13-17/h11-16H,1-10H2,(H2,26,29,30)(H2,27,31,32)
InChIKeyBENUEOIIBRBBOA-UHFFFAOYSA-N
XLogP4.29
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide?
The IUPAC name of 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide (CID 174217646) is 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide.
What is the SMILES notation for 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide?
The canonical SMILES for 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide is NS(=O)(=O)c1ccc2c(c1)C(=O)c1c-2cc(C2CCCCC2)c(S(N)(=O)=O)c1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide?
The InChIKey is BENUEOIIBRBBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S2/c26-33(29,30)17-11-12-18-20-14-19(15-7-3-1-4-8-15)25(34(27,31)32)22(16-9-5-2-6-10-16)23(20)24(28)21(18)13-17/h11-16H,1-10H2,(H2,26,29,30)(H2,27,31,32).
What are the key properties of 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide?
1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide has a molecular weight of 502.66 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-9-oxofluorene-2,7-disulfonamide is sourced from PubChem (CID 174217646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).