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

C11H11N5O5S2 — CID 135441660

IUPACN-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide
SMILESCSc1nc(N)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C11H11N5O5S2/c1-22-11-13-9(12)8(10(17)14-11)15-23(20,21)7-4-2-6(3-5-7)16(18)19/h2-5,15H,1H3,(H3,12,13,14,17)
InChIKeyXLGSMERUQSZFMX-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.78
Rot. Bonds5

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

N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide (PubChem CID 135441660) has the molecular formula C11H11N5O5S2 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide
PubChem CID135441660
Molecular FormulaC11H11N5O5S2
Molecular Weight357.37 g/mol
Exact Mass357.02
IUPAC NameN-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide
SMILESCSc1nc(N)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C11H11N5O5S2/c1-22-11-13-9(12)8(10(17)14-11)15-23(20,21)7-4-2-6(3-5-7)16(18)19/h2-5,15H,1H3,(H3,12,13,14,17)
InChIKeyXLGSMERUQSZFMX-UHFFFAOYSA-N
XLogP0.78
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
methyl 2-methylsulfanyl-7-(4-nitrophenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 137267298
4-nitro-N-(2,3,4,6-tetramethylphenyl)benzenesulfonamide
CID 101434437
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-4-nitrobenzenesulfonamide
CID 18617344
N-(6-bromo-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 43520632
CID 87359197
CID 87359197
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzenesulfonamide
CID 4060858
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
CID 14893043

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide (CID 135441660) is N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide is CSc1nc(N)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]1.
What is the InChIKey of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide?
The InChIKey is XLGSMERUQSZFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O5S2/c1-22-11-13-9(12)8(10(17)14-11)15-23(20,21)7-4-2-6(3-5-7)16(18)19/h2-5,15H,1H3,(H3,12,13,14,17).
What are the key properties of N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide?
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide has a molecular weight of 357.37 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 135441660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).