2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid

C12H16N2O6S2 — CID 155962510

IUPAC2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N=S(C)(C)=O)c1
InChIInChI=1S/C12H16N2O6S2/c1-14(8-11(15)16)12(17)9-5-4-6-10(7-9)22(19,20)13-21(2,3)18/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyGHNNOWNIMPMULQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.26
Rot. Bonds5

About 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid

2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid (PubChem CID 155962510) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid
PubChem CID155962510
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N=S(C)(C)=O)c1
InChIInChI=1S/C12H16N2O6S2/c1-14(8-11(15)16)12(17)9-5-4-6-10(7-9)22(19,20)13-21(2,3)18/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyGHNNOWNIMPMULQ-UHFFFAOYSA-N
XLogP0.26
TPSA121.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-[2-(dimethylamino)-2-oxoethyl]-3-(dimethylsulfamoyl)-N-methylbenzamide
CID 9226973
(2R)-2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]amino]-3-methylbutanoic acid
CID 155962509
2-[(4-benzoylbenzoyl)-methylamino]acetic acid
CID 175926821
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
N-(2-anilino-2-oxoethyl)-N-methyl-3-(methylsulfamoyl)benzamide
CID 46415026
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
2-[methyl-[3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]acetic acid
CID 120513707
N-methyl-3-methylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 27822055
N-methyl-3-methylsulfonyl-N-[(2-phenylphenyl)methyl]benzamide
CID 60618534
2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
CID 112547658

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid (CID 155962510) is 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N=S(C)(C)=O)c1.
What is the InChIKey of 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid?
The InChIKey is GHNNOWNIMPMULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-14(8-11(15)16)12(17)9-5-4-6-10(7-9)22(19,20)13-21(2,3)18/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid?
2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid has a molecular weight of 348.40 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]sulfonylbenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 155962510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).