(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

C27H29N5O7S — CID 126033339

About (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide

(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 126033339) has the molecular formula C27H29N5O7S and a molecular weight of 567.62 g/mol. Its IUPAC name is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
• PubChem CID: 126033339
• Molecular Formula: C27H29N5O7S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.18
• IUPAC Name: (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
• SMILES: C[C@@H](C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C27H29N5O7S/c1-20(31(40(2,36)37)22-8-11-25(12-9-22)39-24-6-4-3-5-7-24)27(33)29-28-19-21-18-23(32(34)35)10-13-26(21)30-14-16-38-17-15-30/h3-13,18-20H,14-17H2,1-2H3,(H,29,33)/b28-19-/t20-/m0/s1
• InChIKey: BGJZLWXMKISBTD-NNXLNWLCSA-N
• XLogP: 3.53
• TPSA: 143.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

The IUPAC name of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide (CID 126033339) is (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide.

What is the SMILES notation for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

The canonical SMILES for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is C[C@@H](C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

The InChIKey is BGJZLWXMKISBTD-NNXLNWLCSA-N. The full InChI is InChI=1S/C27H29N5O7S/c1-20(31(40(2,36)37)22-8-11-25(12-9-22)39-24-6-4-3-5-7-24)27(33)29-28-19-21-18-23(32(34)35)10-13-26(21)30-14-16-38-17-15-30/h3-13,18-20H,14-17H2,1-2H3,(H,29,33)/b28-19-/t20-/m0/s1.

What are the key properties of (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide?

(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 567.62 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 126033339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).