N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C30H51F3N2O3S — CID 70021096

IUPACN-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCCN(CCCCC)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H51F3N2O3S/c1-4-6-10-22-35(23-11-7-5-2)24-12-8-9-13-25-38-28-18-16-27(17-19-28)34(3)39(36,37)29-20-14-26(15-21-29)30(31,32)33/h14-15,20-21,27-28H,4-13,16-19,22-25H2,1-3H3
InChIKeyXKJMJAVJNDTGSL-UHFFFAOYSA-N
MW576.81 g/mol
LogP7.90
Rot. Bonds19

About N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 70021096) has the molecular formula C30H51F3N2O3S and a molecular weight of 576.81 g/mol. Its IUPAC name is N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID70021096
Molecular FormulaC30H51F3N2O3S
Molecular Weight576.81 g/mol
Exact Mass576.36
IUPAC NameN-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCCN(CCCCC)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H51F3N2O3S/c1-4-6-10-22-35(23-11-7-5-2)24-12-8-9-13-25-38-28-18-16-27(17-19-28)34(3)39(36,37)29-20-14-26(15-21-29)30(31,32)33/h14-15,20-21,27-28H,4-13,16-19,22-25H2,1-3H3
InChIKeyXKJMJAVJNDTGSL-UHFFFAOYSA-N
XLogP7.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 70021096) is N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CCCCCN(CCCCC)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XKJMJAVJNDTGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51F3N2O3S/c1-4-6-10-22-35(23-11-7-5-2)24-12-8-9-13-25-38-28-18-16-27(17-19-28)34(3)39(36,37)29-20-14-26(15-21-29)30(31,32)33/h14-15,20-21,27-28H,4-13,16-19,22-25H2,1-3H3.
What are the key properties of N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 576.81 g/mol, XLogP of 7.90, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(dipentylamino)hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70021096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).