2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid

C16H22N2O5S2 — CID 2997890

IUPAC2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C16H22N2O5S2/c1-12(16(20)21)24-11-15(19)17-13-5-7-14(8-6-13)25(22,23)18-9-3-2-4-10-18/h5-8,12H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyYHYJAVZKZROKPT-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.01
Rot. Bonds7

About 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid

2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid (PubChem CID 2997890) has the molecular formula C16H22N2O5S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid
PubChem CID2997890
Molecular FormulaC16H22N2O5S2
Molecular Weight386.50 g/mol
Exact Mass386.10
IUPAC Name2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C16H22N2O5S2/c1-12(16(20)21)24-11-15(19)17-13-5-7-14(8-6-13)25(22,23)18-9-3-2-4-10-18/h5-8,12H,2-4,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKeyYHYJAVZKZROKPT-UHFFFAOYSA-N
XLogP2.01
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylpropylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425954
N-(4-methylphenyl)-2-[1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 43054521
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
CID 8604596
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
3-(2-methylpropoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55688252
2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4821142
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944
2-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 3160801
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid (CID 2997890) is 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid is CC(SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid?
The InChIKey is YHYJAVZKZROKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S2/c1-12(16(20)21)24-11-15(19)17-13-5-7-14(8-6-13)25(22,23)18-9-3-2-4-10-18/h5-8,12H,2-4,9-11H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid?
2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid has a molecular weight of 386.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 2997890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).