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

C27H41F3N2O7S — CID 44570938

IUPAC(E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H37F3N2O3S.C4H4O4/c1-3-28(17-18-29)16-6-4-5-7-19-8-12-21(13-9-19)27(2)32(30,31)22-14-10-20(11-15-22)23(24,25)26;5-3(6)1-2-4(7)8/h10-11,14-15,19,21,29H,3-9,12-13,16-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHLMQBJWKRFNKAE-WLHGVMLRSA-N
MW594.69 g/mol
LogP4.47
Rot. Bonds14

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

(E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 44570938) has the molecular formula C27H41F3N2O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID44570938
Molecular FormulaC27H41F3N2O7S
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC Name(E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCO)CCCCCC1CCC(N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H37F3N2O3S.C4H4O4/c1-3-28(17-18-29)16-6-4-5-7-19-8-12-21(13-9-19)27(2)32(30,31)22-14-10-20(11-15-22)23(24,25)26;5-3(6)1-2-4(7)8/h10-11,14-15,19,21,29H,3-9,12-13,16-18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHLMQBJWKRFNKAE-WLHGVMLRSA-N
XLogP4.47
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.69
LogP ≤ 54.47
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-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of (E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 44570938) is (E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is CCN(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-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HLMQBJWKRFNKAE-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H37F3N2O3S.C4H4O4/c1-3-28(17-18-29)16-6-4-5-7-19-8-12-21(13-9-19)27(2)32(30,31)22-14-10-20(11-15-22)23(24,25)26;5-3(6)1-2-4(7)8/h10-11,14-15,19,21,29H,3-9,12-13,16-18H2,1-2H3;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-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide?
(E)-but-2-enedioic acid;N-[4-[5-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 594.69 g/mol, XLogP of 4.47, 14 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-[ethyl(2-hydroxyethyl)amino]pentyl]cyclohexyl]-N-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44570938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).