N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C25H39F3N2O2S — CID 22567883

IUPACN-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)C1(CCCCC2CCC(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H39F3N2O2S/c1-4-30(5-2)24(18-19-24)17-7-6-8-20-9-13-22(14-10-20)29(3)33(31,32)23-15-11-21(12-16-23)25(26,27)28/h11-12,15-16,20,22H,4-10,13-14,17-19H2,1-3H3
InChIKeyCMQCZZNYIFRNDR-UHFFFAOYSA-N
MW488.66 g/mol
LogP6.32
Rot. Bonds11

About N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567883) has the molecular formula C25H39F3N2O2S and a molecular weight of 488.66 g/mol. Its IUPAC name is N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567883
Molecular FormulaC25H39F3N2O2S
Molecular Weight488.66 g/mol
Exact Mass488.27
IUPAC NameN-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CC)C1(CCCCC2CCC(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C25H39F3N2O2S/c1-4-30(5-2)24(18-19-24)17-7-6-8-20-9-13-22(14-10-20)29(3)33(31,32)23-15-11-21(12-16-23)25(26,27)28/h11-12,15-16,20,22H,4-10,13-14,17-19H2,1-3H3
InChIKeyCMQCZZNYIFRNDR-UHFFFAOYSA-N
XLogP6.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567883) is N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CCN(CC)C1(CCCCC2CCC(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CMQCZZNYIFRNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3N2O2S/c1-4-30(5-2)24(18-19-24)17-7-6-8-20-9-13-22(14-10-20)29(3)33(31,32)23-15-11-21(12-16-23)25(26,27)28/h11-12,15-16,20,22H,4-10,13-14,17-19H2,1-3H3.
What are the key properties of N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 488.66 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(diethylamino)cyclopropyl]butyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).