2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid

C13H17NO7S2 — CID 129360384

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO7S2/c1-21-11-2-4-12(5-3-11)23(19,20)14(8-13(15)16)10-6-7-22(17,18)9-10/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyQDPSCYPVNLTYAK-SNVBAGLBSA-N
MW363.41 g/mol
LogP-0.04
Rot. Bonds6

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid

2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 129360384) has the molecular formula C13H17NO7S2 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID129360384
Molecular FormulaC13H17NO7S2
Molecular Weight363.41 g/mol
Exact Mass363.04
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO7S2/c1-21-11-2-4-12(5-3-11)23(19,20)14(8-13(15)16)10-6-7-22(17,18)9-10/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyQDPSCYPVNLTYAK-SNVBAGLBSA-N
XLogP-0.04
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid
CID 60916766
N-(1,1-dioxothiolan-3-yl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 21206459
2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324
N-(1,1-dioxothiolan-3-yl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46300359
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-[cyclohexyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxyacetamide
CID 10807240
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
CID 114814426
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
2-[cyclopentylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 105360727
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54918049

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid (CID 129360384) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is QDPSCYPVNLTYAK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17NO7S2/c1-21-11-2-4-12(5-3-11)23(19,20)14(8-13(15)16)10-6-7-22(17,18)9-10/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid?
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 363.41 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 129360384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).