(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid

C13H18N2O6S — CID 119113532

IUPAC(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)o1
InChIInChI=1S/C13H18N2O6S/c1-14(2)22(19,20)11-6-5-10(21-11)12(16)15-7-3-4-9(8-15)13(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyDUHGJUGIKJTCDT-VIFPVBQESA-N
MW330.36 g/mol
LogP0.47
Rot. Bonds4

About (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119113532) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID119113532
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)o1
InChIInChI=1S/C13H18N2O6S/c1-14(2)22(19,20)11-6-5-10(21-11)12(16)15-7-3-4-9(8-15)13(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyDUHGJUGIKJTCDT-VIFPVBQESA-N
XLogP0.47
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(hydroxymethyl)piperidine-1-carbonyl]-N,N-dimethylfuran-2-sulfonamide
CID 43430815
1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 119175911
1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
5-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-N,N-dimethylfuran-2-sulfonamide
CID 120815864
(3S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 119113435
(3R)-1-(5-methyl-4-sulfamoylfuran-2-carbonyl)piperidine-3-carboxylic acid
CID 125132918
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
N-methyl-5-[3-(methylamino)piperidine-1-carbonyl]furan-2-sulfonamide
CID 119493697
1-[4-(aminomethyl)benzoyl]piperidine-3-carboxylic acid
CID 61157537
3-[5-(dimethylsulfamoyl)furan-2-carbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359317
methyl (3S)-1-(5-chlorofuran-2-carbonyl)piperidine-3-carboxylate
CID 78919544
5-[3-(hydroxymethyl)piperidine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 112531799

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid (CID 119113532) is (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid is CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)O)C2)o1.
What is the InChIKey of (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is DUHGJUGIKJTCDT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-14(2)22(19,20)11-6-5-10(21-11)12(16)15-7-3-4-9(8-15)13(17)18/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 330.36 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(dimethylsulfamoyl)furan-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119113532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).