2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide

C12H16F9N2O4S2- — CID 58030989

IUPAC2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
SMILESO=S(=O)(CCNC1CCCCC1)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-28(24,25)7-6-22-8-4-2-1-3-5-8/h8,22H,1-7H2/q-1
InChIKeyOWVBSCAQCBFRPV-UHFFFAOYSA-N
MW487.39 g/mol
LogP3.37
Rot. Bonds9

About 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide

2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide (PubChem CID 58030989) has the molecular formula C12H16F9N2O4S2- and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide.

Molecular Properties

Compound Name2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
PubChem CID58030989
Molecular FormulaC12H16F9N2O4S2-
Molecular Weight487.39 g/mol
Exact Mass487.04
IUPAC Name2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
SMILESO=S(=O)(CCNC1CCCCC1)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-28(24,25)7-6-22-8-4-2-1-3-5-8/h8,22H,1-7H2/q-1
InChIKeyOWVBSCAQCBFRPV-UHFFFAOYSA-N
XLogP3.37
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
The IUPAC name of 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide (CID 58030989) is 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide.
What is the SMILES notation for 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
The canonical SMILES for 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide is O=S(=O)(CCNC1CCCCC1)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
The InChIKey is OWVBSCAQCBFRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F9N2O4S2/c13-9(14,11(17,18)19)10(15,16)12(20,21)29(26,27)23-28(24,25)7-6-22-8-4-2-1-3-5-8/h8,22H,1-7H2/q-1.
What are the key properties of 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide?
2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide has a molecular weight of 487.39 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide is sourced from PubChem (CID 58030989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).