N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

C31H35FN4O7S — CID 126117514

About N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 126117514) has the molecular formula C31H35FN4O7S and a molecular weight of 626.71 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
• PubChem CID: 126117514
• Molecular Formula: C31H35FN4O7S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.22
• IUPAC Name: N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C31H35FN4O7S/c1-41-28-17-16-27(18-29(28)42-2)44(39,40)36(25-12-10-23(32)11-13-25)20-30(37)35-33-19-22-8-14-26(15-9-22)43-21-31(38)34-24-6-4-3-5-7-24/h8-19,24H,3-7,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19-
• InChIKey: ATBLXLJUZKTMOY-APTWKGOFSA-N
• XLogP: 4.02
• TPSA: 135.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?

The IUPAC name of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 126117514) is N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

What is the SMILES notation for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?

The canonical SMILES for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)c2ccc(F)cc2)cc1OC.

What is the InChIKey of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?

The InChIKey is ATBLXLJUZKTMOY-APTWKGOFSA-N. The full InChI is InChI=1S/C31H35FN4O7S/c1-41-28-17-16-27(18-29(28)42-2)44(39,40)36(25-12-10-23(32)11-13-25)20-30(37)35-33-19-22-8-14-26(15-9-22)43-21-31(38)34-24-6-4-3-5-7-24/h8-19,24H,3-7,20-21H2,1-2H3,(H,34,38)(H,35,37)/b33-19-.

What are the key properties of N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?

N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 626.71 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 126117514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).