N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C62H73F6N7O12S3 — CID 161371349

About N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane

N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 161371349) has the molecular formula C62H73F6N7O12S3 and a molecular weight of 1318.49 g/mol. Its IUPAC name is N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

• Compound Name: N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
• PubChem CID: 161371349
• Molecular Formula: C62H73F6N7O12S3
• Molecular Weight: 1318.49 g/mol
• Exact Mass: 1317.44
• IUPAC Name: N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
• SMILES: COc1cc(F)c(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1.COc1cc(F)c(CN2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1.COc1cc(F)c(CN2CCCN(S(=O)(=O)c3cccc(NC(C)=O)c3)CC2)c(F)c1
• InChI: InChI=1S/C21H25F2N3O4S.C21H24F2N2O5S.C20H24F2N2O3S/c1-15(27)24-16-5-3-6-18(11-16)31(28,29)26-8-4-7-25(9-10-26)14-19-20(22)12-17(30-2)13-21(19)23;1-28-15-11-18(22)17(19(23)12-15)14-24-5-2-6-25(8-7-24)31(26,27)16-3-4-20-21(13-16)30-10-9-29-20;1-15-4-6-17(7-5-15)28(25,26)24-9-3-8-23(10-11-24)14-18-19(21)12-16(27-2)13-20(18)22/h3,5-6,11-13H,4,7-10,14H2,1-2H3,(H,24,27);3-4,11-13H,2,5-10,14H2,1H3;4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: VQMNSTCKWAPFGU-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 197.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.49
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?

The IUPAC name of N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 161371349) is N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

What is the SMILES notation for N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?

The canonical SMILES for N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane is COc1cc(F)c(CN2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(F)c1.COc1cc(F)c(CN2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c(F)c1.COc1cc(F)c(CN2CCCN(S(=O)(=O)c3cccc(NC(C)=O)c3)CC2)c(F)c1.

What is the InChIKey of N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?

The InChIKey is VQMNSTCKWAPFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S.C21H24F2N2O5S.C20H24F2N2O3S/c1-15(27)24-16-5-3-6-18(11-16)31(28,29)26-8-4-7-25(9-10-26)14-19-20(22)12-17(30-2)13-21(19)23;1-28-15-11-18(22)17(19(23)12-15)14-24-5-2-6-25(8-7-24)31(26,27)16-3-4-20-21(13-16)30-10-9-29-20;1-15-4-6-17(7-5-15)28(25,26)24-9-3-8-23(10-11-24)14-18-19(21)12-16(27-2)13-20(18)22/h3,5-6,11-13H,4,7-10,14H2,1-2H3,(H,24,27);3-4,11-13H,2,5-10,14H2,1H3;4-7,12-13H,3,8-11,14H2,1-2H3.

What are the key properties of N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?

N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 1318.49 g/mol, XLogP of 8.65, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(2,6-difluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepane;1-[(2,6-difluoro-4-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 161371349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).