(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone

C16H23FN2O3S — CID 110798349

IUPAC(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H23FN2O3S/c1-2-3-13-23(21,22)19-10-6-9-18(11-12-19)16(20)14-7-4-5-8-15(14)17/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyXMRDCLFADBYBAK-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.10
Rot. Bonds5

About (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone

(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone (PubChem CID 110798349) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
PubChem CID110798349
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone
SMILESCCCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C16H23FN2O3S/c1-2-3-13-23(21,22)19-10-6-9-18(11-12-19)16(20)14-7-4-5-8-15(14)17/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyXMRDCLFADBYBAK-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365284
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
[4-(cyclopropylmethylsulfonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 71864041
(5-chloro-2-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810249
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
(2-fluorophenyl)-[4-(1-methylcyclopropyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 136546158
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
(4-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798399
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-3-(4-fluorophenyl)propan-1-one
CID 110799507

Frequently Asked Questions

What is the IUPAC name of (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone?
The IUPAC name of (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone (CID 110798349) is (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone?
The canonical SMILES for (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone is CCCCS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone?
The InChIKey is XMRDCLFADBYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-2-3-13-23(21,22)19-10-6-9-18(11-12-19)16(20)14-7-4-5-8-15(14)17/h4-5,7-8H,2-3,6,9-13H2,1H3.
What are the key properties of (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone?
(4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone has a molecular weight of 342.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylsulfonyl-1,4-diazepan-1-yl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 110798349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).