N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

C34H39N5O5S — CID 166635434

About N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 166635434) has the molecular formula C34H39N5O5S and a molecular weight of 629.78 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
• PubChem CID: 166635434
• Molecular Formula: C34H39N5O5S
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.27
• IUPAC Name: N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
• SMILES: COc1ccc(-c2cccc(C(=O)NCCN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
• InChI: InChI=1S/C34H39N5O5S/c1-24-8-5-10-27(20-24)33(40)36-17-16-35-29-12-7-13-30(23-29)38-45(42,43)32-22-26(14-15-31(32)44-4)25-9-6-11-28(21-25)34(41)37-18-19-39(2)3/h5-15,20-23,35,38H,16-19H2,1-4H3,(H,36,40)(H,37,41)
• InChIKey: BZLLPQORIPMPMN-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The IUPAC name of N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 166635434) is N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

What is the SMILES notation for N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The canonical SMILES for N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)NCCN(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.

What is the InChIKey of N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The InChIKey is BZLLPQORIPMPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O5S/c1-24-8-5-10-27(20-24)33(40)36-17-16-35-29-12-7-13-30(23-29)38-45(42,43)32-22-26(14-15-31(32)44-4)25-9-6-11-28(21-25)34(41)37-18-19-39(2)3/h5-15,20-23,35,38H,16-19H2,1-4H3,(H,36,40)(H,37,41).

What are the key properties of N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 629.78 g/mol, XLogP of 4.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 166635434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).