1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

C12H22N2O5S — CID 66510031

IUPAC1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C2CCOCC2)CC(C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-20(17,18)14-5-4-13(8-10(9-14)12(15)16)11-2-6-19-7-3-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeySUWFEMMTUQLHSD-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.56
Rot. Bonds3

About 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (PubChem CID 66510031) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
PubChem CID66510031
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C2CCOCC2)CC(C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-20(17,18)14-5-4-13(8-10(9-14)12(15)16)11-2-6-19-7-3-11/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeySUWFEMMTUQLHSD-UHFFFAOYSA-N
XLogP-0.56
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-acetylpiperidin-4-yl)-4-methylsulfonyl-1,4-diazepane-6-carboxylic acid
CID 74236175
1-ethylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 127247881
1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid
CID 65080671
(6S)-1-methylsulfonyl-4-(oxane-4-carbonyl)-1,4-diazepane-6-carboxamide
CID 124952648
2-methyl-1-(oxan-4-yl)piperidine-4-carboxylic acid
CID 106745187
4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
(8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368500
1-(oxolan-3-yl)piperidine-3-carboxylic acid
CID 63557363
1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
CID 74246742
4-morpholin-4-ylcyclohexane-1-carboxylic acid
CID 23062598
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (CID 66510031) is 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is CS(=O)(=O)N1CCN(C2CCOCC2)CC(C(=O)O)C1.
What is the InChIKey of 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is SUWFEMMTUQLHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-20(17,18)14-5-4-13(8-10(9-14)12(15)16)11-2-6-19-7-3-11/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 66510031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).