3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide

C27H39N3O6S — CID 18991708

About 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide

3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide (PubChem CID 18991708) has the molecular formula C27H39N3O6S and a molecular weight of 533.69 g/mol. Its IUPAC name is 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide
• PubChem CID: 18991708
• Molecular Formula: C27H39N3O6S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.26
• IUPAC Name: 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide
• SMILES: COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCCOc1ccc(/C(N)=N/S(C)(=O)=O)cc1
• InChI: InChI=1S/C27H39N3O6S/c1-19(2)30(20(3)4)27(31)22-12-15-24(25(18-22)34-5)36-17-9-7-8-16-35-23-13-10-21(11-14-23)26(28)29-37(6,32)33/h10-15,18-20H,7-9,16-17H2,1-6H3,(H2,28,29)
• InChIKey: GXTYJRQCBCWSQM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 120.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide (CID 18991708) is 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide is COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCCOc1ccc(/C(N)=N/S(C)(=O)=O)cc1.

What is the InChIKey of 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide?

The InChIKey is GXTYJRQCBCWSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6S/c1-19(2)30(20(3)4)27(31)22-12-15-24(25(18-22)34-5)36-17-9-7-8-16-35-23-13-10-21(11-14-23)26(28)29-37(6,32)33/h10-15,18-20H,7-9,16-17H2,1-6H3,(H2,28,29).

What are the key properties of 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide?

3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide has a molecular weight of 533.69 g/mol, XLogP of 4.25, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 18991708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).