1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one

C14H19ClN2O3S — CID 56799960

IUPAC1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCCS(=O)(=O)c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C14H19ClN2O3S/c15-12-2-4-13(5-3-12)21(19,20)11-1-8-17-9-6-14(18)16-7-10-17/h2-5H,1,6-11H2,(H,16,18)
InChIKeyFDCLBQCQUXCHTB-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.33
Rot. Bonds5

About 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one

1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one (PubChem CID 56799960) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one
PubChem CID56799960
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one
SMILESO=C1CCN(CCCS(=O)(=O)c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C14H19ClN2O3S/c15-12-2-4-13(5-3-12)21(19,20)11-1-8-17-9-6-14(18)16-7-10-17/h2-5H,1,6-11H2,(H,16,18)
InChIKeyFDCLBQCQUXCHTB-UHFFFAOYSA-N
XLogP1.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one (CID 56799960) is 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one is O=C1CCN(CCCS(=O)(=O)c2ccc(Cl)cc2)CCN1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one?
The InChIKey is FDCLBQCQUXCHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c15-12-2-4-13(5-3-12)21(19,20)11-1-8-17-9-6-14(18)16-7-10-17/h2-5H,1,6-11H2,(H,16,18).
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one?
1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one has a molecular weight of 330.84 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylpropyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56799960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).