2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

C12H12N4O5S2 — CID 135441653

IUPAC2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)[nH]c(=O)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N4O5S2/c13-10-9(11(19)15-12(14-10)22-6-8(17)18)16-23(20,21)7-4-2-1-3-5-7/h1-5,16H,6H2,(H,17,18)(H3,13,14,15,19)
InChIKeyDUQPYKCQCXTGJC-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.33
Rot. Bonds6

About 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid

2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 135441653) has the molecular formula C12H12N4O5S2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID135441653
Molecular FormulaC12H12N4O5S2
Molecular Weight356.39 g/mol
Exact Mass356.02
IUPAC Name2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)[nH]c(=O)c1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12N4O5S2/c13-10-9(11(19)15-12(14-10)22-6-8(17)18)16-23(20,21)7-4-2-1-3-5-7/h1-5,16H,6H2,(H,17,18)(H3,13,14,15,19)
InChIKeyDUQPYKCQCXTGJC-UHFFFAOYSA-N
XLogP0.33
TPSA155.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 135450663
N-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide
CID 135418800
2-[[4-amino-5-[(4-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 135441657
2-[[4-amino-5-[(3-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 135441658
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide
CID 135441659
2-[[4-amino-5-[(2-aminophenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 135441663

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid (CID 135441653) is 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is Nc1nc(SCC(=O)O)[nH]c(=O)c1NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is DUQPYKCQCXTGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5S2/c13-10-9(11(19)15-12(14-10)22-6-8(17)18)16-23(20,21)7-4-2-1-3-5-7/h1-5,16H,6H2,(H,17,18)(H3,13,14,15,19).
What are the key properties of 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 356.39 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 135441653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).