1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide

C14H18N2O5S — CID 173158629

IUPAC1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC(=O)C2C(N)=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-21-10-5-7-11(8-6-10)22(19,20)16-9-3-2-4-12(17)13(16)14(15)18/h5-8,13H,2-4,9H2,1H3,(H2,15,18)
InChIKeyQKQAVOYJTGBAPD-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.29
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide

1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide (PubChem CID 173158629) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide
PubChem CID173158629
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCC(=O)C2C(N)=O)cc1
InChIInChI=1S/C14H18N2O5S/c1-21-10-5-7-11(8-6-10)22(19,20)16-9-3-2-4-12(17)13(16)14(15)18/h5-8,13H,2-4,9H2,1H3,(H2,15,18)
InChIKeyQKQAVOYJTGBAPD-UHFFFAOYSA-N
XLogP0.29
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)sulfonyl-1,3-thiazinane-2-carboxamide
CID 18411977
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
1-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]cyclopropan-1-ol
CID 101413142
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
[(2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124677567
2-(bromomethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 80676501
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine
CID 110429014
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 110394931
2-[2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]ethoxy]acetic acid
CID 59746443
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
S-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl] ethanethioate
CID 15895345

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide (CID 173158629) is 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCCC(=O)C2C(N)=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide?
The InChIKey is QKQAVOYJTGBAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-21-10-5-7-11(8-6-10)22(19,20)16-9-3-2-4-12(17)13(16)14(15)18/h5-8,13H,2-4,9H2,1H3,(H2,15,18).
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide?
1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-3-oxoazepane-2-carboxamide is sourced from PubChem (CID 173158629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).