5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one

C13H19N3O4S — CID 61042486

IUPAC5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-2-13(18)15-6-3-7-16(9-8-15)21(19,20)11-4-5-12(17)14-10-11/h4-5,10H,2-3,6-9H2,1H3,(H,14,17)
InChIKeyPICOEQSIBABLIW-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.01
Rot. Bonds3

About 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one

5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one (PubChem CID 61042486) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one
PubChem CID61042486
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(=O)[nH]c2)CC1
InChIInChI=1S/C13H19N3O4S/c1-2-13(18)15-6-3-7-16(9-8-15)21(19,20)11-4-5-12(17)14-10-11/h4-5,10H,2-3,6-9H2,1H3,(H,14,17)
InChIKeyPICOEQSIBABLIW-UHFFFAOYSA-N
XLogP0.01
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
5-[4-(2-methylpropanoyl)piperazin-1-yl]sulfonyl-1H-pyridin-2-one
CID 60959349
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557
5-(4-hydroxy-4-methylazepan-1-yl)sulfonyl-1H-pyridin-2-one
CID 107405922
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one (CID 61042486) is 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one is CCC(=O)N1CCCN(S(=O)(=O)c2ccc(=O)[nH]c2)CC1.
What is the InChIKey of 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one?
The InChIKey is PICOEQSIBABLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-13(18)15-6-3-7-16(9-8-15)21(19,20)11-4-5-12(17)14-10-11/h4-5,10H,2-3,6-9H2,1H3,(H,14,17).
What are the key properties of 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one?
5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one has a molecular weight of 313.38 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one is sourced from PubChem (CID 61042486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).