2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone

C19H20BrFN2O3S — CID 22333727

IUPAC2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-11-1-10-22(12-13-23)14-19(24)15-2-6-17(21)7-3-15/h2-9H,1,10-14H2
InChIKeyTWNDQDCDQGNPPR-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 22333727) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID22333727
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-11-1-10-22(12-13-23)14-19(24)15-2-6-17(21)7-3-15/h2-9H,1,10-14H2
InChIKeyTWNDQDCDQGNPPR-UHFFFAOYSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
1-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110366812
1-(3,4-dimethoxyphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 3674711
1-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetyl]imidazolidin-2-one
CID 9450840
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223613
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828107
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826190
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanethioamide
CID 63336604
N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 9450836
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone (CID 22333727) is 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone is O=C(CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is TWNDQDCDQGNPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-11-1-10-22(12-13-23)14-19(24)15-2-6-17(21)7-3-15/h2-9H,1,10-14H2.
What are the key properties of 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 455.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 22333727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).