3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

C16H23FN2O3S — CID 75419898

IUPAC3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCCN(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3S/c1-13(23(21,22)15-6-4-14(17)5-7-15)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyKPSSMQVVZYAMTE-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.54
Rot. Bonds4

About 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one

3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (PubChem CID 75419898) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
PubChem CID75419898
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
SMILESCC(CC(=O)N1CCCN(C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3S/c1-13(23(21,22)15-6-4-14(17)5-7-15)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyKPSSMQVVZYAMTE-UHFFFAOYSA-N
XLogP1.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one (CID 75419898) is 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is CC(CC(=O)N1CCCN(C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
The InChIKey is KPSSMQVVZYAMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-13(23(21,22)15-6-4-14(17)5-7-15)12-16(20)19-9-3-8-18(2)10-11-19/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one?
3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one has a molecular weight of 342.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one is sourced from PubChem (CID 75419898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).