1-(dimethylsulfamoyl)azepane-2-carboxylic acid

C9H18N2O4S — CID 64561301

IUPAC1-(dimethylsulfamoyl)azepane-2-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-10(2)16(14,15)11-7-5-3-4-6-8(11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyVUWLCRMJDQHHIX-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.12
Rot. Bonds3

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

1-(dimethylsulfamoyl)azepane-2-carboxylic acid (PubChem CID 64561301) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-(dimethylsulfamoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylsulfamoyl)azepane-2-carboxylic acid
PubChem CID64561301
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name1-(dimethylsulfamoyl)azepane-2-carboxylic acid
SMILESCN(C)S(=O)(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-10(2)16(14,15)11-7-5-3-4-6-8(11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyVUWLCRMJDQHHIX-UHFFFAOYSA-N
XLogP0.12
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-hydroxypropyl(methyl)sulfamoyl]piperidine-2-carboxylic acid
CID 114230140
1-[methyl(2-methylsulfonylethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 79849932
1-[methyl(oxan-4-yl)sulfamoyl]piperidine-2-carboxylic acid
CID 60858619
1-[cyclopropyl(ethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60859892
1-[methyl(3-methylbutyl)sulfamoyl]piperidine-2-carboxylic acid
CID 55028848
1-[bis(cyanomethyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857593
1-[bis(prop-2-enyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857764
(2S)-1-cyclohexylsulfonylpyrrolidine-2-carboxylic acid
CID 61137595
1-(2-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 43210809
1-[ethyl(2-methylprop-2-enyl)sulfamoyl]piperidine-2-carboxylic acid
CID 60857926
1-[3-hydroxypropyl(propan-2-yl)sulfamoyl]piperidine-2-carboxylic acid
CID 61039163
(2R)-1-[butyl(methyl)sulfamoyl]pyrrolidine-2-carboxylic acid
CID 78923008

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(dimethylsulfamoyl)azepane-2-carboxylic acid (CID 64561301) is 1-(dimethylsulfamoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(dimethylsulfamoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(dimethylsulfamoyl)azepane-2-carboxylic acid is CN(C)S(=O)(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(dimethylsulfamoyl)azepane-2-carboxylic acid?
The InChIKey is VUWLCRMJDQHHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-10(2)16(14,15)11-7-5-3-4-6-8(11)9(12)13/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 1-(dimethylsulfamoyl)azepane-2-carboxylic acid?
1-(dimethylsulfamoyl)azepane-2-carboxylic acid has a molecular weight of 250.32 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64561301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).