5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide

C25H32F2N2O6S2 — CID 142457941

IUPAC5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
SMILESCC(C)(CCCOc1c(F)cccc1F)C(=O)NC1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C25H32F2N2O6S2/c1-25(2,13-6-16-35-23-21(26)9-5-10-22(23)27)24(30)28-18-11-14-29(15-12-18)37(33,34)20-8-4-7-19(17-20)36(3,31)32/h4-5,7-10,17-18H,6,11-16H2,1-3H3,(H,28,30)
InChIKeyLTLQZKUJDGFRJC-UHFFFAOYSA-N
MW558.67 g/mol
LogP3.52
Rot. Bonds10

About 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide

5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide (PubChem CID 142457941) has the molecular formula C25H32F2N2O6S2 and a molecular weight of 558.67 g/mol. Its IUPAC name is 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide.

Molecular Properties

Compound Name5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
PubChem CID142457941
Molecular FormulaC25H32F2N2O6S2
Molecular Weight558.67 g/mol
Exact Mass558.17
IUPAC Name5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
SMILESCC(C)(CCCOc1c(F)cccc1F)C(=O)NC1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1
InChIInChI=1S/C25H32F2N2O6S2/c1-25(2,13-6-16-35-23-21(26)9-5-10-22(23)27)24(30)28-18-11-14-29(15-12-18)37(33,34)20-8-4-7-19(17-20)36(3,31)32/h4-5,7-10,17-18H,6,11-16H2,1-3H3,(H,28,30)
InChIKeyLTLQZKUJDGFRJC-UHFFFAOYSA-N
XLogP3.52
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenoxy)-2,2-dimethyl-N-(1-pyridin-3-ylsulfonylpiperidin-4-yl)pentanamide
CID 142457751
4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457500
N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
CID 142458060
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457869
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-(4-methoxyphenoxy)-2,2-dimethylpentanamide
CID 142457747
4-[4-[(2,2-dimethyl-5-quinolin-6-yloxypentanoyl)amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457760
4-[4-(2,6-difluorophenoxy)butyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 132548322
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
tert-butyl N-[1-(3-morpholin-4-ylsulfonylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 45106440
4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
CID 47154568
N-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-3-[3-(trifluoromethyl)phenoxy]propanamide
CID 142457884
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide?
The IUPAC name of 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide (CID 142457941) is 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide.
What is the SMILES notation for 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide?
The canonical SMILES for 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide is CC(C)(CCCOc1c(F)cccc1F)C(=O)NC1CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1.
What is the InChIKey of 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide?
The InChIKey is LTLQZKUJDGFRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O6S2/c1-25(2,13-6-16-35-23-21(26)9-5-10-22(23)27)24(30)28-18-11-14-29(15-12-18)37(33,34)20-8-4-7-19(17-20)36(3,31)32/h4-5,7-10,17-18H,6,11-16H2,1-3H3,(H,28,30).
What are the key properties of 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide?
5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide has a molecular weight of 558.67 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide is sourced from PubChem (CID 142457941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).