N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

C37H37N5O5S — CID 166633833

About N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 166633833) has the molecular formula C37H37N5O5S and a molecular weight of 663.80 g/mol. Its IUPAC name is N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
• PubChem CID: 166633833
• Molecular Formula: C37H37N5O5S
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.25
• IUPAC Name: N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
• SMILES: COc1ccc(-c2cccc(C(=O)N(C)Cc3cccnc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
• InChI: InChI=1S/C37H37N5O5S/c1-26-8-4-11-30(20-26)36(43)40-19-18-39-32-13-6-14-33(23-32)41-48(45,46)35-22-29(15-16-34(35)47-3)28-10-5-12-31(21-28)37(44)42(2)25-27-9-7-17-38-24-27/h4-17,20-24,39,41H,18-19,25H2,1-3H3,(H,40,43)
• InChIKey: RCIRUDLVTXPQQZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
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-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The IUPAC name of N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 166633833) is N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

What is the SMILES notation for N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The canonical SMILES for N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)Cc3cccnc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.

What is the InChIKey of N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The InChIKey is RCIRUDLVTXPQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5S/c1-26-8-4-11-30(20-26)36(43)40-19-18-39-32-13-6-14-33(23-32)41-48(45,46)35-22-29(15-16-34(35)47-3)28-10-5-12-31(21-28)37(44)42(2)25-27-9-7-17-38-24-27/h4-17,20-24,39,41H,18-19,25H2,1-3H3,(H,40,43).

What are the key properties of N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 663.80 g/mol, XLogP of 5.98, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[2-methoxy-5-[3-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 166633833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).