1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one

C13H21N3O4S — CID 154877084

IUPAC1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=O)N2CCCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-12(17)15-9-11(10-15)13(18)14-5-4-6-16(8-7-14)21(2,19)20/h3,11H,1,4-10H2,2H3
InChIKeyDZNTYNXONKCRGZ-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.88
Rot. Bonds3

About 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one

1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 154877084) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID154877084
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=O)N2CCCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C13H21N3O4S/c1-3-12(17)15-9-11(10-15)13(18)14-5-4-6-16(8-7-14)21(2,19)20/h3,11H,1,4-10H2,2H3
InChIKeyDZNTYNXONKCRGZ-UHFFFAOYSA-N
XLogP-0.88
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293
cis-(1R,2S)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119641
trans-(1R,2R)-2-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119643
1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411448
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
(4S)-1-(2-methylpropyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 94068955
1-[3-[4-(2-hydroxypropyl)piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 154876937
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
1-[3-(3-morpholin-4-ylpiperidine-1-carbonyl)azetidin-1-yl]prop-2-en-1-one
CID 154876943
4-(1-methylsulfonylpiperidine-3-carbonyl)piperazine-1-carbaldehyde
CID 110700198

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one (CID 154877084) is 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C(=O)N2CCCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is DZNTYNXONKCRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-12(17)15-9-11(10-15)13(18)14-5-4-6-16(8-7-14)21(2,19)20/h3,11H,1,4-10H2,2H3.
What are the key properties of 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one?
1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 315.40 g/mol, XLogP of -0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154877084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).