(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C27H29BrN4O6S — CID 126008949

About (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126008949) has the molecular formula C27H29BrN4O6S and a molecular weight of 617.52 g/mol. Its IUPAC name is (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126008949
• Molecular Formula: C27H29BrN4O6S
• Molecular Weight: 617.52 g/mol
• Exact Mass: 616.10
• IUPAC Name: (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: CCOc1cc(/C=N\NC(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(Br)c1OCC(N)=O
• InChI: InChI=1S/C27H29BrN4O6S/c1-3-37-24-14-19(13-22(28)27(24)38-17-25(29)33)16-30-31-26(34)15-23(20-7-5-4-6-8-20)32-39(35,36)21-11-9-18(2)10-12-21/h4-14,16,23,32H,3,15,17H2,1-2H3,(H2,29,33)(H,31,34)/b30-16-/t23-/m0/s1
• InChIKey: NHYMMNAVATUGJQ-NORXXVMPSA-N
• XLogP: 3.58
• TPSA: 149.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126008949) is (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1cc(/C=N\NC(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc(Br)c1OCC(N)=O.

What is the InChIKey of (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is NHYMMNAVATUGJQ-NORXXVMPSA-N. The full InChI is InChI=1S/C27H29BrN4O6S/c1-3-37-24-14-19(13-22(28)27(24)38-17-25(29)33)16-30-31-26(34)15-23(20-7-5-4-6-8-20)32-39(35,36)21-11-9-18(2)10-12-21/h4-14,16,23,32H,3,15,17H2,1-2H3,(H2,29,33)(H,31,34)/b30-16-/t23-/m0/s1.

What are the key properties of (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 617.52 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126008949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).