1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid

C12H21N3O4S — CID 122106114

IUPAC1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC(C#N)CN(C)S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H21N3O4S/c1-9-4-11(12(16)17)8-15(7-9)20(18,19)14(3)6-10(2)5-13/h9-11H,4,6-8H2,1-3H3,(H,16,17)
InChIKeyBLGQVDNJXJEXPS-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.37
Rot. Bonds5

About 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106114) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122106114
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC(C#N)CN(C)S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H21N3O4S/c1-9-4-11(12(16)17)8-15(7-9)20(18,19)14(3)6-10(2)5-13/h9-11H,4,6-8H2,1-3H3,(H,16,17)
InChIKeyBLGQVDNJXJEXPS-UHFFFAOYSA-N
XLogP0.37
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methoxyethyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122105789
(2S)-1-[2-cyanopropyl(methyl)sulfamoyl]pyrrolidine-2-carboxylic acid
CID 122069755
5-methyl-1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-3-carboxylic acid
CID 122106216
1-(2,6-dimethylmorpholin-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105624
1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106138
cis-(1R,3S)-3-[[2-cyanopropyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319528
(2R,4R)-1-[2-cyanopropyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999987
1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105820
1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106120
N-[(2S)-2-cyanopropyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-1-sulfonamide
CID 124874738
1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122106114) is 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid is CC(C#N)CN(C)S(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is BLGQVDNJXJEXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-9-4-11(12(16)17)8-15(7-9)20(18,19)14(3)6-10(2)5-13/h9-11H,4,6-8H2,1-3H3,(H,16,17).
What are the key properties of 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyanopropyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).