(E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

C26H39F3N2O7S — CID 71456887

IUPAC(E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H35F3N2O3S.C4H4O4/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25;5-3(6)1-2-4(7)8/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXKKUKPCIRIANHQ-WLHGVMLRSA-N
MW580.67 g/mol
LogP4.08
Rot. Bonds13

About (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide

(E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71456887) has the molecular formula C26H39F3N2O7S and a molecular weight of 580.67 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71456887
Molecular FormulaC26H39F3N2O7S
Molecular Weight580.67 g/mol
Exact Mass580.24
IUPAC Name(E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H35F3N2O3S.C4H4O4/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25;5-3(6)1-2-4(7)8/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyXKKUKPCIRIANHQ-WLHGVMLRSA-N
XLogP4.08
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 71456887) is (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XKKUKPCIRIANHQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H35F3N2O3S.C4H4O4/c1-26(16-17-28)15-5-3-4-6-18-7-11-20(12-8-18)27(2)31(29,30)21-13-9-19(10-14-21)22(23,24)25;5-3(6)1-2-4(7)8/h9-10,13-14,18,20,28H,3-8,11-12,15-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
(E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 580.67 g/mol, XLogP of 4.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[4-[5-[2-hydroxyethyl(methyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71456887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).