3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid

C17H20N2O4S2 — CID 22506620

IUPAC3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(CN(c2ccccc2)S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H20N2O4S2/c20-17(21)18-10-4-6-14(12-18)13-19(15-7-2-1-3-8-15)25(22,23)16-9-5-11-24-16/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,20,21)
InChIKeyJGULPMYIMRRKBA-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.33
Rot. Bonds5

About 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid

3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid (PubChem CID 22506620) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid
PubChem CID22506620
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(CN(c2ccccc2)S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H20N2O4S2/c20-17(21)18-10-4-6-14(12-18)13-19(15-7-2-1-3-8-15)25(22,23)16-9-5-11-24-16/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,20,21)
InChIKeyJGULPMYIMRRKBA-UHFFFAOYSA-N
XLogP3.33
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647811
tert-butyl (3R)-3-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167683
N-[[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 42475731
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylthiophene-2-sulfonamide
CID 22026025
1-[2-[methyl(thiophen-2-ylsulfonyl)amino]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122007238
butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate
CID 142030476
N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 42510091
N-[[(3R)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 97274825
3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428
methyl-[(3R)-3-[(N-methylsulfonylanilino)methyl]piperidin-1-yl]borinic acid
CID 59991008
N-[4-(azepane-1-carbonyl)phenyl]-N-methylthiophene-2-sulfonamide
CID 2992743
N-(cyclobutylmethyl)-3-methoxy-N-phenyl-1,2-thiazole-5-sulfonamide
CID 166265986

Frequently Asked Questions

What is the IUPAC name of 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid (CID 22506620) is 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(CN(c2ccccc2)S(=O)(=O)c2cccs2)C1.
What is the InChIKey of 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
The InChIKey is JGULPMYIMRRKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c20-17(21)18-10-4-6-14(12-18)13-19(15-7-2-1-3-8-15)25(22,23)16-9-5-11-24-16/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,20,21).
What are the key properties of 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid?
3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid has a molecular weight of 380.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22506620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).