4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one

C16H22N4O4S — CID 119418489

IUPAC4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCCNCC3)c2)CCN1
InChIInChI=1S/C16H22N4O4S/c21-15-12-20(10-7-18-15)25(23,24)14-4-1-3-13(11-14)16(22)19-8-2-5-17-6-9-19/h1,3-4,11,17H,2,5-10,12H2,(H,18,21)
InChIKeyFHGGKZWJYWHOPJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP-0.76
Rot. Bonds3

About 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one

4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one (PubChem CID 119418489) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
PubChem CID119418489
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCCNCC3)c2)CCN1
InChIInChI=1S/C16H22N4O4S/c21-15-12-20(10-7-18-15)25(23,24)14-4-1-3-13(11-14)16(22)19-8-2-5-17-6-9-19/h1,3-4,11,17H,2,5-10,12H2,(H,18,21)
InChIKeyFHGGKZWJYWHOPJ-UHFFFAOYSA-N
XLogP-0.76
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 39977453
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
4-[3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 37355621
4-[3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 55753901
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
4-[3-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 119469574
4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120815087
4-[3-[2-(2-aminoethyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 167802193
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one?
The IUPAC name of 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one (CID 119418489) is 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one.
What is the SMILES notation for 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one?
The canonical SMILES for 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one is O=C1CN(S(=O)(=O)c2cccc(C(=O)N3CCCNCC3)c2)CCN1.
What is the InChIKey of 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one?
The InChIKey is FHGGKZWJYWHOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c21-15-12-20(10-7-18-15)25(23,24)14-4-1-3-13(11-14)16(22)19-8-2-5-17-6-9-19/h1,3-4,11,17H,2,5-10,12H2,(H,18,21).
What are the key properties of 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one?
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one has a molecular weight of 366.44 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one is sourced from PubChem (CID 119418489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).