4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide

C24H40F2N2O3S — CID 54249769

IUPAC4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide
SMILESCC(F)(F)CCCCCCCCCCCCCCNc1ccc(C(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C24H40F2N2O3S/c1-24(25,26)19-13-11-9-7-5-3-4-6-8-10-12-14-20-27-22-17-15-21(16-18-22)23(29)28-32(2,30)31/h15-18,27H,3-14,19-20H2,1-2H3,(H,28,29)
InChIKeyQVXUBLBMGSIEMA-UHFFFAOYSA-N
MW474.66 g/mol
LogP6.51
Rot. Bonds18

About 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide

4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide (PubChem CID 54249769) has the molecular formula C24H40F2N2O3S and a molecular weight of 474.66 g/mol. Its IUPAC name is 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide
PubChem CID54249769
Molecular FormulaC24H40F2N2O3S
Molecular Weight474.66 g/mol
Exact Mass474.27
IUPAC Name4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide
SMILESCC(F)(F)CCCCCCCCCCCCCCNc1ccc(C(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C24H40F2N2O3S/c1-24(25,26)19-13-11-9-7-5-3-4-6-8-10-12-14-20-27-22-17-15-21(16-18-22)23(29)28-32(2,30)31/h15-18,27H,3-14,19-20H2,1-2H3,(H,28,29)
InChIKeyQVXUBLBMGSIEMA-UHFFFAOYSA-N
XLogP6.51
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methylsulfonyl-4-(16-trimethylsilylhexadecylamino)benzamide
CID 57266704
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
N-(benzenesulfonyl)-4-[16-(methanesulfonamido)hexadec-4-ynylamino]benzamide
CID 57073431
N-ethyl-4-(hexylamino)benzamide
CID 43728484
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
4-(4-methoxybutylamino)benzoic acid
CID 62232205
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
4-[8-(4-chloroanilino)octylamino]benzoic acid
CID 57083445
pyrrolidin-1-yl-[4-(16,16,16-trifluorohexadecylamino)phenyl]methanone
CID 20549338

Frequently Asked Questions

What is the IUPAC name of 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide?
The IUPAC name of 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide (CID 54249769) is 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide?
The canonical SMILES for 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide is CC(F)(F)CCCCCCCCCCCCCCNc1ccc(C(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide?
The InChIKey is QVXUBLBMGSIEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2N2O3S/c1-24(25,26)19-13-11-9-7-5-3-4-6-8-10-12-14-20-27-22-17-15-21(16-18-22)23(29)28-32(2,30)31/h15-18,27H,3-14,19-20H2,1-2H3,(H,28,29).
What are the key properties of 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide?
4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide has a molecular weight of 474.66 g/mol, XLogP of 6.51, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15,15-difluorohexadecylamino)-N-methylsulfonylbenzamide is sourced from PubChem (CID 54249769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).