N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide

C17H27F2NO3S — CID 3314832

IUPACN-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H27F2NO3S/c1-3-5-7-14(4-2)13-23-11-6-10-20-24(21,22)15-8-9-16(18)17(19)12-15/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3
InChIKeyMSKZGEDQKURHBA-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.87
Rot. Bonds12

About N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide

N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide (PubChem CID 3314832) has the molecular formula C17H27F2NO3S and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide
PubChem CID3314832
Molecular FormulaC17H27F2NO3S
Molecular Weight363.47 g/mol
Exact Mass363.17
IUPAC NameN-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H27F2NO3S/c1-3-5-7-14(4-2)13-23-11-6-10-20-24(21,22)15-8-9-16(18)17(19)12-15/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3
InChIKeyMSKZGEDQKURHBA-UHFFFAOYSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-4-methylbenzenesulfonamide
CID 1728149
N-(3-butoxypropyl)benzenesulfonamide
CID 2163994
3-Fluoro-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 110875683
2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210333
2,4-Difluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686922
3,4-Difluoro-N-[(4-methyloxan-4-YL)methyl]benzene-1-sulfonamide
CID 71686926
4-Fluoro-3-methyl-N-[(oxan-4-YL)methyl]benzene-1-sulfonamide
CID 110736432
2,4-difluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110875681
3,4-Difluoro-N~1~-(tetrahydro-2H-pyran-4-ylmethyl)-1-benzenesulfonamide
CID 110875684
4-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 5031534
N-(3-propoxypropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 3726278
N-[2-(3-fluoro-5,5-dimethyloxan-3-yl)ethyl]-4-methylbenzenesulfonamide
CID 177851398

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide (CID 3314832) is N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide is CCCCC(CC)COCCCNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is MSKZGEDQKURHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO3S/c1-3-5-7-14(4-2)13-23-11-6-10-20-24(21,22)15-8-9-16(18)17(19)12-15/h8-9,12,14,20H,3-7,10-11,13H2,1-2H3.
What are the key properties of N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide?
N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 363.47 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylhexoxy)propyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 3314832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).