2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid

C10H12N2O5S2 — CID 113427691

IUPAC2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)CSCC(=O)O)cn1
InChIInChI=1S/C10H12N2O5S2/c1-19(16,17)9-3-2-7(4-11-9)12-8(13)5-18-6-10(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyPSXXLYFSCJJUQW-UHFFFAOYSA-N
MW304.35 g/mol
LogP0.24
Rot. Bonds6

About 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427691) has the molecular formula C10H12N2O5S2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID113427691
Molecular FormulaC10H12N2O5S2
Molecular Weight304.35 g/mol
Exact Mass304.02
IUPAC Name2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCS(=O)(=O)c1ccc(NC(=O)CSCC(=O)O)cn1
InChIInChI=1S/C10H12N2O5S2/c1-19(16,17)9-3-2-7(4-11-9)12-8(13)5-18-6-10(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKeyPSXXLYFSCJJUQW-UHFFFAOYSA-N
XLogP0.24
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethoxy]acetic acid
CID 61329211
2-chloro-N-(6-methylsulfonyl-3-pyridinyl)acetamide
CID 43696835
3-methyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide
CID 47212321
2-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]sulfanylacetic acid
CID 113427832
5-hydroxy-N-(6-methylsulfonyl-3-pyridinyl)pentanamide
CID 79199124
2-[2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569275
4-amino-3-methyl-N-(6-methylsulfonyl-3-pyridinyl)butanamide
CID 81075258
2-(2-methoxyethylamino)-N-(6-methylsulfonyl-3-pyridinyl)acetamide;dihydrochloride
CID 119854984
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(6-methylsulfonyl-3-pyridinyl)acetamide
CID 51121209
3-(4-chlorophenyl)-N-(6-methylsulfonyl-3-pyridinyl)propanamide
CID 47037109
2-(1-methylindol-3-yl)-N-(6-methylsulfonyl-3-pyridinyl)acetamide
CID 71883645
2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569386

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 113427691) is 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid is CS(=O)(=O)c1ccc(NC(=O)CSCC(=O)O)cn1.
What is the InChIKey of 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PSXXLYFSCJJUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S2/c1-19(16,17)9-3-2-7(4-11-9)12-8(13)5-18-6-10(14)15/h2-4H,5-6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 304.35 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).