2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid

C12H22N2O5S2 — CID 119241575

IUPAC2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCSCC(=O)O)CC1
InChIInChI=1S/C12H22N2O5S2/c1-2-21(18,19)14-6-3-10(4-7-14)12(17)13-5-8-20-9-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyXOHBHMYPDNPCKV-UHFFFAOYSA-N
MW338.45 g/mol
LogP-0.02
Rot. Bonds8

About 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119241575) has the molecular formula C12H22N2O5S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID119241575
Molecular FormulaC12H22N2O5S2
Molecular Weight338.45 g/mol
Exact Mass338.10
IUPAC Name2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)NCCSCC(=O)O)CC1
InChIInChI=1S/C12H22N2O5S2/c1-2-21(18,19)14-6-3-10(4-7-14)12(17)13-5-8-20-9-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyXOHBHMYPDNPCKV-UHFFFAOYSA-N
XLogP-0.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 62032483
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethyl-dimethylazanium
CID 3636219
1-ethylsulfonyl-N-heptylpiperidine-4-carboxamide
CID 174300935
2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid
CID 120526444
3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81369311
3-[4-(ethylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid
CID 60950734
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 3687178
methyl 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]acetate
CID 43407010
2-[2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]ethylsulfanyl]acetic acid
CID 119242524
1-ethylsulfonyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidine-4-carboxamide
CID 3294768
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethylsulfanyl]acetic acid
CID 120526564
2-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569215

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119241575) is 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid is CCS(=O)(=O)N1CCC(C(=O)NCCSCC(=O)O)CC1.
What is the InChIKey of 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is XOHBHMYPDNPCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S2/c1-2-21(18,19)14-6-3-10(4-7-14)12(17)13-5-8-20-9-11(15)16/h10H,2-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 338.45 g/mol, XLogP of -0.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).