N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide

C25H29Cl2N3O4S — CID 142458060

IUPACN-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
SMILESCC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)NC1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C25H29Cl2N3O4S/c1-25(2,11-4-14-34-23-16-19(26)7-8-22(23)27)24(31)29-20-9-12-30(13-10-20)35(32,33)21-6-3-5-18(15-21)17-28/h3,5-8,15-16,20H,4,9-14H2,1-2H3,(H,29,31)
InChIKeyFCMVYRWHDLRYFP-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.02
Rot. Bonds9

About N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide

N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide (PubChem CID 142458060) has the molecular formula C25H29Cl2N3O4S and a molecular weight of 538.50 g/mol. Its IUPAC name is N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
PubChem CID142458060
Molecular FormulaC25H29Cl2N3O4S
Molecular Weight538.50 g/mol
Exact Mass537.13
IUPAC NameN-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
SMILESCC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)NC1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C25H29Cl2N3O4S/c1-25(2,11-4-14-34-23-16-19(26)7-8-22(23)27)24(31)29-20-9-12-30(13-10-20)35(32,33)21-6-3-5-18(15-21)17-28/h3,5-8,15-16,20H,4,9-14H2,1-2H3,(H,29,31)
InChIKeyFCMVYRWHDLRYFP-UHFFFAOYSA-N
XLogP5.02
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide
CID 142457621
N-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]-5-(4-methoxyphenoxy)-2,2-dimethylpentanamide
CID 142457747
5-(2,6-difluorophenoxy)-2,2-dimethyl-N-[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]pentanamide
CID 142457941
4-[4-[[5-(2,4-difluorophenoxy)-2,2-dimethylpentanoyl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 142457500
N-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-2,2-dimethyl-5-phenoxypentanamide
CID 142457969
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-(1-pyridin-3-ylsulfonylpiperidin-4-yl)pentanamide
CID 142457751
5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide
CID 142457530
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 35904196
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
5-(3,4-difluorophenoxy)-2,2-dimethyl-N-[1-[4-(morpholine-4-carbonyl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457869
4-[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 112797113

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide (CID 142458060) is N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide is CC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)NC1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
The InChIKey is FCMVYRWHDLRYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4S/c1-25(2,11-4-14-34-23-16-19(26)7-8-22(23)27)24(31)29-20-9-12-30(13-10-20)35(32,33)21-6-3-5-18(15-21)17-28/h3,5-8,15-16,20H,4,9-14H2,1-2H3,(H,29,31).
What are the key properties of N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide?
N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide has a molecular weight of 538.50 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanophenyl)sulfonylpiperidin-4-yl]-5-(2,5-dichlorophenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 142458060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).