(E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide

C20H26F3N3O4S — CID 138709679

IUPAC(E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide
SMILESCN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(NC(=O)C(F)(F)F)CC2)cc1)C(C)C
InChIInChI=1S/C20H26F3N3O4S/c1-12(2)16(24-4)11-13(3)17(27)26-31(29,30)15-7-5-14(6-8-15)19(9-10-19)25-18(28)20(21,22)23/h5-8,11-12,16,24H,9-10H2,1-4H3,(H,25,28)(H,26,27)/b13-11+/t16-/m1/s1
InChIKeyPVZQNJRHHYJHQD-SICOMBFOSA-N
MW461.51 g/mol
LogP2.35
Rot. Bonds8

About (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide

(E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide (PubChem CID 138709679) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide
PubChem CID138709679
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name(E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide
SMILESCN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(NC(=O)C(F)(F)F)CC2)cc1)C(C)C
InChIInChI=1S/C20H26F3N3O4S/c1-12(2)16(24-4)11-13(3)17(27)26-31(29,30)15-7-5-14(6-8-15)19(9-10-19)25-18(28)20(21,22)23/h5-8,11-12,16,24H,9-10H2,1-4H3,(H,25,28)(H,26,27)/b13-11+/t16-/m1/s1
InChIKeyPVZQNJRHHYJHQD-SICOMBFOSA-N
XLogP2.35
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide?
The IUPAC name of (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide (CID 138709679) is (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide.
What is the SMILES notation for (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide?
The canonical SMILES for (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide is CN[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1ccc(C2(NC(=O)C(F)(F)F)CC2)cc1)C(C)C.
What is the InChIKey of (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide?
The InChIKey is PVZQNJRHHYJHQD-SICOMBFOSA-N. The full InChI is InChI=1S/C20H26F3N3O4S/c1-12(2)16(24-4)11-13(3)17(27)26-31(29,30)15-7-5-14(6-8-15)19(9-10-19)25-18(28)20(21,22)23/h5-8,11-12,16,24H,9-10H2,1-4H3,(H,25,28)(H,26,27)/b13-11+/t16-/m1/s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide?
(E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide has a molecular weight of 461.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2,5-dimethyl-4-(methylamino)-N-[4-[1-[(2,2,2-trifluoroacetyl)amino]cyclopropyl]phenyl]sulfonylhex-2-enamide is sourced from PubChem (CID 138709679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).