N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C26H39F3N2O3S — CID 22567646

IUPACN-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(CC=C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H39F3N2O3S/c1-4-18-31(19-5-2)20-8-6-7-9-21-34-24-14-12-23(13-15-24)30(3)35(32,33)25-16-10-22(11-17-25)26(27,28)29/h4-5,10-11,16-17,23-24H,1-2,6-9,12-15,18-21H2,3H3
InChIKeyOJLVKJYMKPMQSH-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.89
Rot. Bonds15

About N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 22567646) has the molecular formula C26H39F3N2O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID22567646
Molecular FormulaC26H39F3N2O3S
Molecular Weight516.67 g/mol
Exact Mass516.26
IUPAC NameN-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESC=CCN(CC=C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C26H39F3N2O3S/c1-4-18-31(19-5-2)20-8-6-7-9-21-34-24-14-12-23(13-15-24)30(3)35(32,33)25-16-10-22(11-17-25)26(27,28)29/h4-5,10-11,16-17,23-24H,1-2,6-9,12-15,18-21H2,3H3
InChIKeyOJLVKJYMKPMQSH-UHFFFAOYSA-N
XLogP5.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 22567646) is N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is C=CCN(CC=C)CCCCCCOC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OJLVKJYMKPMQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F3N2O3S/c1-4-18-31(19-5-2)20-8-6-7-9-21-34-24-14-12-23(13-15-24)30(3)35(32,33)25-16-10-22(11-17-25)26(27,28)29/h4-5,10-11,16-17,23-24H,1-2,6-9,12-15,18-21H2,3H3.
What are the key properties of N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 516.67 g/mol, XLogP of 5.89, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22567646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).