1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

C16H23FN2O3S — CID 110797246

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O3S/c1-2-3-5-16(20)18-10-4-11-19(13-12-18)23(21,22)15-8-6-14(17)7-9-15/h6-9H,2-5,10-13H2,1H3
InChIKeyMGXMLZPMDKDHNO-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.24
Rot. Bonds5

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797246) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797246
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O3S/c1-2-3-5-16(20)18-10-4-11-19(13-12-18)23(21,22)15-8-6-14(17)7-9-15/h6-9H,2-5,10-13H2,1H3
InChIKeyMGXMLZPMDKDHNO-UHFFFAOYSA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 55434992
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78780026
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 55909367
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78780039
1-[4-(4-propan-2-ylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110796726

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (CID 110797246) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is MGXMLZPMDKDHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-2-3-5-16(20)18-10-4-11-19(13-12-18)23(21,22)15-8-6-14(17)7-9-15/h6-9H,2-5,10-13H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).