N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

C18H14F9NO2S — CID 101221540

IUPACN,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C18H14F9NO2S/c19-15(20,17(23,24)25)16(21,22)18(26,27)31(29,30)28(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyZJVKLYDKSYNABA-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.70
Rot. Bonds8

About N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide

N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (PubChem CID 101221540) has the molecular formula C18H14F9NO2S and a molecular weight of 479.40 g/mol. Its IUPAC name is N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
PubChem CID101221540
Molecular FormulaC18H14F9NO2S
Molecular Weight479.40 g/mol
Exact Mass479.06
IUPAC NameN,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
SMILESC1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChIInChI=1S/C18H14F9NO2S/c19-15(20,17(23,24)25)16(21,22)18(26,27)31(29,30)28(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyZJVKLYDKSYNABA-UHFFFAOYSA-N
XLogP5.70
TPSA45.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity672

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500479.40
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-(phenylmethyl)-
CID 109962
N-benzyl-N-ethyl-4-fluorobenzenesulfonamide
CID 668993
1-Octanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(phenylmethyl)-
CID 170860
N-benzyl-N-(2-cyanoethyl)-4-fluorobenzenesulfonamide
CID 2813021
N-benzyl-4-fluoro-N-propan-2-ylbenzenesulfonamide
CID 779504
1-Pentanesulfonamide, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-(phenylmethyl)-
CID 109963
1-Hexanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(phenylmethyl)-
CID 109964
1-Heptanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(phenylmethyl)-
CID 109965
1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
N,N-Dibenzyl-4-fluorobenzenesulfonamide
CID 561896
N-benzyl-4-fluoro-N-methylbenzenesulfonamide
CID 669099
1-(2-(Diphenylphosphino)phenyl)-N,N,N-trimethylmethanaminium trifluoromethanesulfonate
CID 56835718

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The IUPAC name of N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide (CID 101221540) is N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide.
What is the SMILES notation for N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The canonical SMILES for N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is C1=CC=C(C=C1)CN(CC2=CC=CC=C2)S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F.
What is the InChIKey of N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
The InChIKey is ZJVKLYDKSYNABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9NO2S/c19-15(20,17(23,24)25)16(21,22)18(26,27)31(29,30)28(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide?
N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide has a molecular weight of 479.40 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide is sourced from PubChem (CID 101221540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).