N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide

C26H46N2O2S — CID 21355969

IUPACN-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
SMILESCCCCCCCS(=O)(=O)Nc1cccc([C@@]2(C)CCN(CCCCCC)C[C@@H]2C)c1
InChIInChI=1S/C26H46N2O2S/c1-5-7-9-11-13-20-31(29,30)27-25-16-14-15-24(21-25)26(4)17-19-28(22-23(26)3)18-12-10-8-6-2/h14-16,21,23,27H,5-13,17-20,22H2,1-4H3/t23-,26-/m0/s1
InChIKeyNCQKRGMEKJXKPR-OZXSUGGESA-N
MW450.73 g/mol
LogP6.58
Rot. Bonds14

About N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide

N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide (PubChem CID 21355969) has the molecular formula C26H46N2O2S and a molecular weight of 450.73 g/mol. Its IUPAC name is N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
PubChem CID21355969
Molecular FormulaC26H46N2O2S
Molecular Weight450.73 g/mol
Exact Mass450.33
IUPAC NameN-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
SMILESCCCCCCCS(=O)(=O)Nc1cccc([C@@]2(C)CCN(CCCCCC)C[C@@H]2C)c1
InChIInChI=1S/C26H46N2O2S/c1-5-7-9-11-13-20-31(29,30)27-25-16-14-15-24(21-25)26(4)17-19-28(22-23(26)3)18-12-10-8-6-2/h14-16,21,23,27H,5-13,17-20,22H2,1-4H3/t23-,26-/m0/s1
InChIKeyNCQKRGMEKJXKPR-OZXSUGGESA-N
XLogP6.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 56.58
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

2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide
CID 23001078
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355990
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide
CID 21355997
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
N-[3-[3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]phenyl]methanesulfonamide
CID 23000924
2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897408
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
3-(1-hexyl-3,4-dimethylpiperidin-4-yl)-2-methylphenol
CID 18404418
N-[3-[1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 23000941
N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355976

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide?
The IUPAC name of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide (CID 21355969) is N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide.
What is the SMILES notation for N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide?
The canonical SMILES for N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide is CCCCCCCS(=O)(=O)Nc1cccc([C@@]2(C)CCN(CCCCCC)C[C@@H]2C)c1.
What is the InChIKey of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide?
The InChIKey is NCQKRGMEKJXKPR-OZXSUGGESA-N. The full InChI is InChI=1S/C26H46N2O2S/c1-5-7-9-11-13-20-31(29,30)27-25-16-14-15-24(21-25)26(4)17-19-28(22-23(26)3)18-12-10-8-6-2/h14-16,21,23,27H,5-13,17-20,22H2,1-4H3/t23-,26-/m0/s1.
What are the key properties of N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide?
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide has a molecular weight of 450.73 g/mol, XLogP of 6.58, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide is sourced from PubChem (CID 21355969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).