1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one

C14H21N3O4S — CID 77085377

IUPAC1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one
SMILESCCn1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1=O
InChIInChI=1S/C14H21N3O4S/c1-3-15-8-5-12(11-13(15)18)14(19)16-6-4-7-17(10-9-16)22(2,20)21/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyWIEHMIFMJIAXRH-UHFFFAOYSA-N
MW327.41 g/mol
LogP-0.02
Rot. Bonds3

About 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one

1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one (PubChem CID 77085377) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one
PubChem CID77085377
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one
SMILESCCn1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1=O
InChIInChI=1S/C14H21N3O4S/c1-3-15-8-5-12(11-13(15)18)14(19)16-6-4-7-17(10-9-16)22(2,20)21/h5,8,11H,3-4,6-7,9-10H2,1-2H3
InChIKeyWIEHMIFMJIAXRH-UHFFFAOYSA-N
XLogP-0.02
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azocane-1-carbonyl)-1-ethylpyridin-2-one
CID 74249419
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
1-ethyl-4-[4-(1-hydroxycyclopropyl)piperidine-1-carbonyl]pyridin-2-one
CID 138380813
5-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110809888
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 110809890
1-ethyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-one
CID 72931976
(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one?
The IUPAC name of 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one (CID 77085377) is 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one.
What is the SMILES notation for 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one?
The canonical SMILES for 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one is CCn1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1=O.
What is the InChIKey of 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one?
The InChIKey is WIEHMIFMJIAXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-3-15-8-5-12(11-13(15)18)14(19)16-6-4-7-17(10-9-16)22(2,20)21/h5,8,11H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one?
1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one has a molecular weight of 327.41 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 77085377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).