N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

C12H17F9N2O4S2 — CID 58030990

IUPACN-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(CCNC1CCCCC1)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9N2O4S2/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/h8,22-23H,1-7H2
InChIKeyKZBYPHILDVPRHM-UHFFFAOYSA-N
MW488.39 g/mol
LogP2.58
Rot. Bonds9

About N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (PubChem CID 58030990) has the molecular formula C12H17F9N2O4S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
PubChem CID58030990
Molecular FormulaC12H17F9N2O4S2
Molecular Weight488.39 g/mol
Exact Mass488.05
IUPAC NameN-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESO=S(=O)(CCNC1CCCCC1)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F9N2O4S2/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/h8,22-23H,1-7H2
InChIKeyKZBYPHILDVPRHM-UHFFFAOYSA-N
XLogP2.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
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 N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The IUPAC name of N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (CID 58030990) is N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is O=S(=O)(CCNC1CCCCC1)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The InChIKey is KZBYPHILDVPRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F9N2O4S2/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/h8,22-23H,1-7H2.
What are the key properties of N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide has a molecular weight of 488.39 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is sourced from PubChem (CID 58030990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).