N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

C38H39N5O5S — CID 166635987

About N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide

N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (PubChem CID 166635987) has the molecular formula C38H39N5O5S and a molecular weight of 677.83 g/mol. Its IUPAC name is N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
• PubChem CID: 166635987
• Molecular Formula: C38H39N5O5S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.27
• IUPAC Name: N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
• SMILES: COc1ccc(-c2cccc(C(=O)N(C)CCc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
• InChI: InChI=1S/C38H39N5O5S/c1-27-7-4-9-31(23-27)37(44)41-21-20-40-33-11-6-12-34(26-33)42-49(46,47)36-25-30(13-14-35(36)48-3)29-8-5-10-32(24-29)38(45)43(2)22-17-28-15-18-39-19-16-28/h4-16,18-19,23-26,40,42H,17,20-22H2,1-3H3,(H,41,44)
• InChIKey: NCGVSVVLKIHANQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	6.02
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(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The IUPAC name of N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide (CID 166635987) is N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide.

What is the SMILES notation for N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The canonical SMILES for N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)CCc3ccncc3)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1.

What is the InChIKey of N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

The InChIKey is NCGVSVVLKIHANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O5S/c1-27-7-4-9-31(23-27)37(44)41-21-20-40-33-11-6-12-34(26-33)42-49(46,47)36-25-30(13-14-35(36)48-3)29-8-5-10-32(24-29)38(45)43(2)22-17-28-15-18-39-19-16-28/h4-16,18-19,23-26,40,42H,17,20-22H2,1-3H3,(H,41,44).

What are the key properties of N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide?

N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide has a molecular weight of 677.83 g/mol, XLogP of 6.02, 14 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(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide is sourced from PubChem (CID 166635987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).