1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane

C27H27FN2O4S — CID 24737285

IUPAC1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1cccc(S(=O)(=O)N2CCCN(Cc3cc4cc(-c5cccc(F)c5)ccc4o3)CC2)c1
InChIInChI=1S/C27H27FN2O4S/c1-33-24-7-3-8-26(18-24)35(31,32)30-12-4-11-29(13-14-30)19-25-17-22-15-21(9-10-27(22)34-25)20-5-2-6-23(28)16-20/h2-3,5-10,15-18H,4,11-14,19H2,1H3
InChIKeyZUTHSGBHOCFLPY-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.14
Rot. Bonds6

About 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane

1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane (PubChem CID 24737285) has the molecular formula C27H27FN2O4S and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
PubChem CID24737285
Molecular FormulaC27H27FN2O4S
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane
SMILESCOc1cccc(S(=O)(=O)N2CCCN(Cc3cc4cc(-c5cccc(F)c5)ccc4o3)CC2)c1
InChIInChI=1S/C27H27FN2O4S/c1-33-24-7-3-8-26(18-24)35(31,32)30-12-4-11-29(13-14-30)19-25-17-22-15-21(9-10-27(22)34-25)20-5-2-6-23(28)16-20/h2-3,5-10,15-18H,4,11-14,19H2,1H3
InChIKeyZUTHSGBHOCFLPY-UHFFFAOYSA-N
XLogP5.14
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-methylsulfonyl-1,4-diazepane
CID 24737280
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 24736188
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 24736176
1-ethyl-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736185
N-(3-fluorophenyl)-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-1,4-diazepane-1-carboxamide
CID 24737289
1-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]-4-thiophen-2-ylsulfonyl-1,4-diazepane;hydrochloride
CID 24737319
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 30463718
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46102619
3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 24736187
1-[(4-methoxyphenyl)methyl]-4-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736116

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane (CID 24737285) is 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane is COc1cccc(S(=O)(=O)N2CCCN(Cc3cc4cc(-c5cccc(F)c5)ccc4o3)CC2)c1.
What is the InChIKey of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
The InChIKey is ZUTHSGBHOCFLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4S/c1-33-24-7-3-8-26(18-24)35(31,32)30-12-4-11-29(13-14-30)19-25-17-22-15-21(9-10-27(22)34-25)20-5-2-6-23(28)16-20/h2-3,5-10,15-18H,4,11-14,19H2,1H3.
What are the key properties of 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane?
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane has a molecular weight of 494.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-(3-methoxyphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 24737285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).