1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid

C14H25NO4S — CID 64560143

IUPAC1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H25NO4S/c16-14(17)13-9-5-2-6-10-15(13)20(18,19)11-12-7-3-1-4-8-12/h12-13H,1-11H2,(H,16,17)
InChIKeyNJJDEIOKVBEHGI-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.23
Rot. Bonds4

About 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid

1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid (PubChem CID 64560143) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid
PubChem CID64560143
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H25NO4S/c16-14(17)13-9-5-2-6-10-15(13)20(18,19)11-12-7-3-1-4-8-12/h12-13H,1-11H2,(H,16,17)
InChIKeyNJJDEIOKVBEHGI-UHFFFAOYSA-N
XLogP2.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Cyclohexyl-2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)propanoic acid
CID 3561130
1-(4,4,4-Trifluorobutylsulfonyl)azepane-2-carboxylic acid
CID 83068029
1-[(2,2-Difluorocyclohexyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 121977814
(2S)-1-(cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid
CID 66263681
(2S)-1-(2-cyclohexylethylsulfonyl)piperidine-2-carboxylic acid
CID 151426846
(2S)-3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
CID 1479716
(2R)-3-cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)propanoic acid
CID 1479717
1-(Cyclohexylmethylsulfonyl)piperidine-2-carboxylate
CID 23000734
1-(Cyclohexylmethylsulfonyl)piperidine-2-carboxylic acid
CID 23000735
2-Cyclohexyl-2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetic acid
CID 54902151
2-Cyclohexyl-2-(1,1-dioxo-1,4-thiazinan-4-yl)acetic acid
CID 54902153
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)-4-methylcyclohexane-1-carboxylic acid
CID 55032218

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid (CID 64560143) is 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid?
The InChIKey is NJJDEIOKVBEHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c16-14(17)13-9-5-2-6-10-15(13)20(18,19)11-12-7-3-1-4-8-12/h12-13H,1-11H2,(H,16,17).
What are the key properties of 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid?
1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid has a molecular weight of 303.42 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethylsulfonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64560143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).