1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid

C12H22N2O5S — CID 64562929

IUPAC1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
SMILESCS(=O)(=O)CCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-20(18,19)9-5-7-13-12(17)14-8-4-2-3-6-10(14)11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyYOJUQMZDOKBSQT-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.46
Rot. Bonds5

About 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid

1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid (PubChem CID 64562929) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
PubChem CID64562929
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid
SMILESCS(=O)(=O)CCCNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O5S/c1-20(18,19)9-5-7-13-12(17)14-8-4-2-3-6-10(14)11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyYOJUQMZDOKBSQT-UHFFFAOYSA-N
XLogP0.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205
1-[3-(ethylamino)propylcarbamoyl]azepane-2-carboxylic acid
CID 64562140
1-(3-propoxypropylcarbamoyl)azepane-2-carboxylic acid
CID 82943948
1-(2-cyclopropylethylcarbamoyl)azocane-2-carboxylic acid
CID 114239870
1-(pentylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61183075
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
(2S)-1-(3-cyclopentylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 103995479
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
CID 113450642
1-[3-(cyclopropylmethoxy)propylcarbamoyl]piperidine-2-carboxylic acid
CID 103994468
(2R)-1-[4-(dimethylamino)butylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922567
(2R)-1-(3-propoxypropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 82943085

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid (CID 64562929) is 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid is CS(=O)(=O)CCCNC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid?
The InChIKey is YOJUQMZDOKBSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-20(18,19)9-5-7-13-12(17)14-8-4-2-3-6-10(14)11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid?
1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropylcarbamoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64562929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).