N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide

C30H35F2N3O7S — CID 176878784

About N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide

N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide (PubChem CID 176878784) has the molecular formula C30H35F2N3O7S and a molecular weight of 619.69 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide
• PubChem CID: 176878784
• Molecular Formula: C30H35F2N3O7S
• Molecular Weight: 619.69 g/mol
• Exact Mass: 619.22
• IUPAC Name: N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide
• SMILES: CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)c(F)c1F)c1ccc(OC2CC(OC)C2)cn1
• InChI: InChI=1S/C30H35F2N3O7S/c1-5-26(25-12-8-20(18-33-25)41-22-16-21(17-22)39-4)42-27-13-11-24(28(31)29(27)32)30(36)34-43(37,38)23-9-6-19(7-10-23)40-15-14-35(2)3/h6-13,18,21-22,26H,5,14-17H2,1-4H3,(H,34,36)/t21?,22?,26-/m1/s1
• InChIKey: WJTJSWLOOBTBEN-AJEPASEPSA-N
• XLogP: 4.51
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide?

The IUPAC name of N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide (CID 176878784) is N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide?

The canonical SMILES for N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide is CC[C@@H](Oc1ccc(C(=O)NS(=O)(=O)c2ccc(OCCN(C)C)cc2)c(F)c1F)c1ccc(OC2CC(OC)C2)cn1.

What is the InChIKey of N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide?

The InChIKey is WJTJSWLOOBTBEN-AJEPASEPSA-N. The full InChI is InChI=1S/C30H35F2N3O7S/c1-5-26(25-12-8-20(18-33-25)41-22-16-21(17-22)39-4)42-27-13-11-24(28(31)29(27)32)30(36)34-43(37,38)23-9-6-19(7-10-23)40-15-14-35(2)3/h6-13,18,21-22,26H,5,14-17H2,1-4H3,(H,34,36)/t21?,22?,26-/m1/s1.

What are the key properties of N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide?

N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide has a molecular weight of 619.69 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethoxy]phenyl]sulfonyl-2,3-difluoro-4-[(1R)-1-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]propoxy]benzamide is sourced from PubChem (CID 176878784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).