N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide

C21H34FNO4S — CID 146352817

IUPACN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
SMILESCC(C)(C)CCCCS(=O)(=O)NCC(C)(O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H34FNO4S/c1-20(2,3)11-5-6-12-28(25,26)23-15-21(4,24)17-9-10-18(22)19(13-17)27-14-16-7-8-16/h9-10,13,16,23-24H,5-8,11-12,14-15H2,1-4H3
InChIKeyMDVFSKHBWYSIHO-UHFFFAOYSA-N
MW415.57 g/mol
LogP3.96
Rot. Bonds11

About N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide

N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide (PubChem CID 146352817) has the molecular formula C21H34FNO4S and a molecular weight of 415.57 g/mol. Its IUPAC name is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
PubChem CID146352817
Molecular FormulaC21H34FNO4S
Molecular Weight415.57 g/mol
Exact Mass415.22
IUPAC NameN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
SMILESCC(C)(C)CCCCS(=O)(=O)NCC(C)(O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C21H34FNO4S/c1-20(2,3)11-5-6-12-28(25,26)23-15-21(4,24)17-9-10-18(22)19(13-17)27-14-16-7-8-16/h9-10,13,16,23-24H,5-8,11-12,14-15H2,1-4H3
InChIKeyMDVFSKHBWYSIHO-UHFFFAOYSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.96
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-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352870
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-3-hydroxypropane-1-sulfonamide
CID 134541210
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
CID 146352826
N-[(2S)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxybutyl]-4-(2,6-dioxopiperidin-3-yl)butane-1-sulfonamide
CID 134558234
6-amino-N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]hexane-1-sulfonamide
CID 134542398
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-4-(methylamino)butan-2-yl]-5-(2,4-dioxopyrimidin-1-yl)pentane-1-sulfonamide
CID 146352754
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-3-methoxypropane-1-sulfonamide
CID 170119509
N-[(1R)-1-(2,4-dioxoimidazolidin-1-yl)-1-[4-fluoro-3-(oxan-4-ylmethoxy)phenyl]ethyl]pentane-1-sulfonamide
CID 153312076

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide?
The IUPAC name of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide (CID 146352817) is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide.
What is the SMILES notation for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide?
The canonical SMILES for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide is CC(C)(C)CCCCS(=O)(=O)NCC(C)(O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide?
The InChIKey is MDVFSKHBWYSIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FNO4S/c1-20(2,3)11-5-6-12-28(25,26)23-15-21(4,24)17-9-10-18(22)19(13-17)27-14-16-7-8-16/h9-10,13,16,23-24H,5-8,11-12,14-15H2,1-4H3.
What are the key properties of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide?
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide has a molecular weight of 415.57 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide is sourced from PubChem (CID 146352817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).