1-methylsulfonyl-3-oxoazepane-4-carboxamide

C8H14N2O4S — CID 174450560

IUPAC1-methylsulfonyl-3-oxoazepane-4-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(N)=O)C(=O)C1
InChIInChI=1S/C8H14N2O4S/c1-15(13,14)10-4-2-3-6(8(9)12)7(11)5-10/h6H,2-5H2,1H3,(H2,9,12)
InChIKeyGCYWNBAMDBQOPL-UHFFFAOYSA-N
MW234.28 g/mol
LogP-1.29
Rot. Bonds2

About 1-methylsulfonyl-3-oxoazepane-4-carboxamide

1-methylsulfonyl-3-oxoazepane-4-carboxamide (PubChem CID 174450560) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-methylsulfonyl-3-oxoazepane-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-3-oxoazepane-4-carboxamide
PubChem CID174450560
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name1-methylsulfonyl-3-oxoazepane-4-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(N)=O)C(=O)C1
InChIInChI=1S/C8H14N2O4S/c1-15(13,14)10-4-2-3-6(8(9)12)7(11)5-10/h6H,2-5H2,1H3,(H2,9,12)
InChIKeyGCYWNBAMDBQOPL-UHFFFAOYSA-N
XLogP-1.29
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-methylsulfonylazepan-3-one
CID 18445259
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
N-(1-methylsulfonyl-3-oxoazepan-4-yl)pentanamide
CID 157480861
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 45372000
(3S)-1-methylsulfonylpiperidin-3-ol
CID 51698302
4-amino-1-ethylsulfonylazepan-3-one
CID 141047357
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135
1-methylsulfonylpiperidine-2-carboxamide
CID 43236894
2-(1-methylsulfonylpiperidin-4-yl)guanidine
CID 67053473
1-sulfamoylpiperidine-3-carboxamide
CID 43132049
1-(1-methylsulfonylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696646

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-oxoazepane-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-3-oxoazepane-4-carboxamide (CID 174450560) is 1-methylsulfonyl-3-oxoazepane-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-3-oxoazepane-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-3-oxoazepane-4-carboxamide is CS(=O)(=O)N1CCCC(C(N)=O)C(=O)C1.
What is the InChIKey of 1-methylsulfonyl-3-oxoazepane-4-carboxamide?
The InChIKey is GCYWNBAMDBQOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-15(13,14)10-4-2-3-6(8(9)12)7(11)5-10/h6H,2-5H2,1H3,(H2,9,12).
What are the key properties of 1-methylsulfonyl-3-oxoazepane-4-carboxamide?
1-methylsulfonyl-3-oxoazepane-4-carboxamide has a molecular weight of 234.28 g/mol, XLogP of -1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-oxoazepane-4-carboxamide is sourced from PubChem (CID 174450560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).