(E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C34H40N6O8S2 — CID 6023993

About (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 6023993) has the molecular formula C34H40N6O8S2 and a molecular weight of 724.86 g/mol. Its IUPAC name is (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
• PubChem CID: 6023993
• Molecular Formula: C34H40N6O8S2
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.23
• IUPAC Name: (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
• SMILES: N#CCCN(CCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C34H40N6O8S2/c35-15-1-17-37(33(41)13-7-29-3-9-31(10-4-29)49(43,44)39-21-25-47-26-22-39)19-20-38(18-2-16-36)34(42)14-8-30-5-11-32(12-6-30)50(45,46)40-23-27-48-28-24-40/h3-14H,1-2,17-28H2/b13-7+,14-8+
• InChIKey: LQTUHVVVZSOCPS-FNCQTZNRSA-N
• XLogP: 1.94
• TPSA: 181.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 6023993) is (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is N#CCCN(CCN(CCC#N)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?

The InChIKey is LQTUHVVVZSOCPS-FNCQTZNRSA-N. The full InChI is InChI=1S/C34H40N6O8S2/c35-15-1-17-37(33(41)13-7-29-3-9-31(10-4-29)49(43,44)39-21-25-47-26-22-39)19-20-38(18-2-16-36)34(42)14-8-30-5-11-32(12-6-30)50(45,46)40-23-27-48-28-24-40/h3-14H,1-2,17-28H2/b13-7+,14-8+.

What are the key properties of (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?

(E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 724.86 g/mol, XLogP of 1.94, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6023993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).