[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone

C23H23FN2O5S — CID 31667574

IUPAC[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2)o1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN2O5S/c24-18-7-10-21(11-8-18)32(28,29)26-14-4-13-25(15-16-26)23(27)22-12-9-20(31-22)17-30-19-5-2-1-3-6-19/h1-3,5-12H,4,13-17H2
InChIKeyUCDTUGJXZSYFOI-UHFFFAOYSA-N
MW458.51 g/mol
LogP3.53
Rot. Bonds6

About [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone (PubChem CID 31667574) has the molecular formula C23H23FN2O5S and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
PubChem CID31667574
Molecular FormulaC23H23FN2O5S
Molecular Weight458.51 g/mol
Exact Mass458.13
IUPAC Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccccc2)o1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN2O5S/c24-18-7-10-21(11-8-18)32(28,29)26-14-4-13-25(15-16-26)23(27)22-12-9-20(31-22)17-30-19-5-2-1-3-6-19/h1-3,5-12H,4,13-17H2
InChIKeyUCDTUGJXZSYFOI-UHFFFAOYSA-N
XLogP3.53
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[5-[(4-fluorophenoxy)methyl]furan-2-yl]methanone
CID 27799823
[4-(benzenesulfonyl)piperazin-1-yl]-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]methanone
CID 19585294
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone
CID 26872270
N-[1-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 41470195
[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 19585382
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 17449026
N-(4-fluorophenyl)-2-[4-[5-(phenoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetamide
CID 17439081
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
5-(phenoxymethyl)-N'-(3-piperidin-1-ylsulfonylbenzoyl)furan-2-carbohydrazide
CID 46521441
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665248
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone (CID 31667574) is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone is O=C(c1ccc(COc2ccccc2)o1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
The InChIKey is UCDTUGJXZSYFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5S/c24-18-7-10-21(11-8-18)32(28,29)26-14-4-13-25(15-16-26)23(27)22-12-9-20(31-22)17-30-19-5-2-1-3-6-19/h1-3,5-12H,4,13-17H2.
What are the key properties of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone?
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone has a molecular weight of 458.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[5-(phenoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 31667574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).