N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide

C26H40F3NO3S — CID 123298116

IUPACN-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide
SMILESCCCN(CCCCC(C(=O)c1ccc(C2CCCCC2)cc1)C(C)(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H40F3NO3S/c1-5-18-30(34(32,33)26(27,28)29)19-10-9-13-23(25(2,3)4)24(31)22-16-14-21(15-17-22)20-11-7-6-8-12-20/h14-17,20,23H,5-13,18-19H2,1-4H3
InChIKeyHONUWWULGWMJQO-UHFFFAOYSA-N
MW503.67 g/mol
LogP7.31
Rot. Bonds11

About N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide

N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide (PubChem CID 123298116) has the molecular formula C26H40F3NO3S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide
PubChem CID123298116
Molecular FormulaC26H40F3NO3S
Molecular Weight503.67 g/mol
Exact Mass503.27
IUPAC NameN-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide
SMILESCCCN(CCCCC(C(=O)c1ccc(C2CCCCC2)cc1)C(C)(C)C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C26H40F3NO3S/c1-5-18-30(34(32,33)26(27,28)29)19-10-9-13-23(25(2,3)4)24(31)22-16-14-21(15-17-22)20-11-7-6-8-12-20/h14-17,20,23H,5-13,18-19H2,1-4H3
InChIKeyHONUWWULGWMJQO-UHFFFAOYSA-N
XLogP7.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1-piperidinesulfonamide
CID 16187917
3-[(2-fluorobiphenyl-4-yl)carbonyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 16189556
[1-(Propane-1-sulfonyl)-piperidin-4-yl]-(3-trifluoromethyl-phenyl)-methanone
CID 647008
3-(4-biphenylylcarbonyl)-N,N-dimethyl-1-piperidinesulfonamide
CID 16187924
1-Methanesulfonyl-3-(4-trifluoromethyl-benzoyl)-piperidin-4-one
CID 66927372
1,2-diphenyl-2-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]ethanone
CID 3707866
(4-Fluorophenyl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1438143
[1-(Isopropylsulfonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone
CID 45188055
1-[4-[4-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 46086984
1-[4-({4-[4-(Trifluoromethyl)phenethyl]piperidino}sulfonyl)phenyl]-1-ethanone
CID 46087027
(4-Methylphenyl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 47065258
1-[4-[3-(Dimethylamino)propyl]phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 19883698

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
The IUPAC name of N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide (CID 123298116) is N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide.
What is the SMILES notation for N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
The canonical SMILES for N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide is CCCN(CCCCC(C(=O)c1ccc(C2CCCCC2)cc1)C(C)(C)C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
The InChIKey is HONUWWULGWMJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F3NO3S/c1-5-18-30(34(32,33)26(27,28)29)19-10-9-13-23(25(2,3)4)24(31)22-16-14-21(15-17-22)20-11-7-6-8-12-20/h14-17,20,23H,5-13,18-19H2,1-4H3.
What are the key properties of N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide?
N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide has a molecular weight of 503.67 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-cyclohexylbenzoyl)-6,6-dimethylheptyl]-1,1,1-trifluoro-N-propylmethanesulfonamide is sourced from PubChem (CID 123298116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).