N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide

C11H12N4O3S2 — CID 135441659

IUPACN-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide
SMILESCSc1nc(N)c(NS(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H12N4O3S2/c1-19-11-13-9(12)8(10(16)14-11)15-20(17,18)7-5-3-2-4-6-7/h2-6,15H,1H3,(H3,12,13,14,16)
InChIKeyUCDHNLNCPDSTDQ-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.87
Rot. Bonds4

About N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide

N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide (PubChem CID 135441659) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide
PubChem CID135441659
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC NameN-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide
SMILESCSc1nc(N)c(NS(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H12N4O3S2/c1-19-11-13-9(12)8(10(16)14-11)15-20(17,18)7-5-3-2-4-6-7/h2-6,15H,1H3,(H3,12,13,14,16)
InChIKeyUCDHNLNCPDSTDQ-UHFFFAOYSA-N
XLogP0.87
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide?
The IUPAC name of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide (CID 135441659) is N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide?
The canonical SMILES for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide is CSc1nc(N)c(NS(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide?
The InChIKey is UCDHNLNCPDSTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-19-11-13-9(12)8(10(16)14-11)15-20(17,18)7-5-3-2-4-6-7/h2-6,15H,1H3,(H3,12,13,14,16).
What are the key properties of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide?
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide has a molecular weight of 312.38 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 135441659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).