2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid

C11H14N2O5S2 — CID 104569122

IUPAC2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid
SMILESNS(=O)(=O)c1cccc(CNC(=O)CSCC(=O)O)c1
InChIInChI=1S/C11H14N2O5S2/c12-20(17,18)9-3-1-2-8(4-9)5-13-10(14)6-19-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)(H2,12,17,18)
InChIKeyKORCJQBLMHVCNI-UHFFFAOYSA-N
MW318.38 g/mol
LogP-0.23
Rot. Bonds7

About 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid (PubChem CID 104569122) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid
PubChem CID104569122
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid
SMILESNS(=O)(=O)c1cccc(CNC(=O)CSCC(=O)O)c1
InChIInChI=1S/C11H14N2O5S2/c12-20(17,18)9-3-1-2-8(4-9)5-13-10(14)6-19-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)(H2,12,17,18)
InChIKeyKORCJQBLMHVCNI-UHFFFAOYSA-N
XLogP-0.23
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
2-methoxy-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 32567500
4-hydroxy-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 79192761
2-(4-bromo-2-hydroxyphenyl)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 166221897
2-(cyclopropylmethylamino)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 60859149
3-amino-N-[(3-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119731394
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112685361
2-(methylamino)-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 62638953
2-amino-2-methyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 61265020
2-hydroxyethyl N-[(3-sulfamoylphenyl)methyl]carbamate
CID 79349048
3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid
CID 60859947

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid (CID 104569122) is 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid is NS(=O)(=O)c1cccc(CNC(=O)CSCC(=O)O)c1.
What is the InChIKey of 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid?
The InChIKey is KORCJQBLMHVCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c12-20(17,18)9-3-1-2-8(4-9)5-13-10(14)6-19-7-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)(H2,12,17,18).
What are the key properties of 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid has a molecular weight of 318.38 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 104569122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).