N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide

C20H26F2N2O2S — CID 171344135

IUPACN-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide
SMILESNCCCCCCCCNS(=O)(=O)c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C20H26F2N2O2S/c21-17-10-11-19(20(22)15-17)16-8-7-9-18(14-16)27(25,26)24-13-6-4-2-1-3-5-12-23/h7-11,14-15,24H,1-6,12-13,23H2
InChIKeyXDZQXXKMTCYYAL-UHFFFAOYSA-N
MW396.50 g/mol
LogP4.21
Rot. Bonds11

About N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide

N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide (PubChem CID 171344135) has the molecular formula C20H26F2N2O2S and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide
PubChem CID171344135
Molecular FormulaC20H26F2N2O2S
Molecular Weight396.50 g/mol
Exact Mass396.17
IUPAC NameN-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide
SMILESNCCCCCCCCNS(=O)(=O)c1cccc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C20H26F2N2O2S/c21-17-10-11-19(20(22)15-17)16-8-7-9-18(14-16)27(25,26)24-13-6-4-2-1-3-5-12-23/h7-11,14-15,24H,1-6,12-13,23H2
InChIKeyXDZQXXKMTCYYAL-UHFFFAOYSA-N
XLogP4.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide?
The IUPAC name of N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide (CID 171344135) is N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide?
The canonical SMILES for N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide is NCCCCCCCCNS(=O)(=O)c1cccc(-c2ccc(F)cc2F)c1.
What is the InChIKey of N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide?
The InChIKey is XDZQXXKMTCYYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O2S/c21-17-10-11-19(20(22)15-17)16-8-7-9-18(14-16)27(25,26)24-13-6-4-2-1-3-5-12-23/h7-11,14-15,24H,1-6,12-13,23H2.
What are the key properties of N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide?
N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide has a molecular weight of 396.50 g/mol, XLogP of 4.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-aminooctyl)-3-(2,4-difluorophenyl)benzenesulfonamide is sourced from PubChem (CID 171344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).