4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide

C16H20N4O4S2 — CID 9331949

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2nc(C)cc(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4S2/c1-5-19(6-2)26(23,24)13-7-8-15(14(10-13)20(21)22)25-16-17-11(3)9-12(4)18-16/h7-10H,5-6H2,1-4H3
InChIKeyZYIJESYHIJFSFK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.18
Rot. Bonds7

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 9331949) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID9331949
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Sc2nc(C)cc(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4S2/c1-5-19(6-2)26(23,24)13-7-8-15(14(10-13)20(21)22)25-16-17-11(3)9-12(4)18-16/h7-10H,5-6H2,1-4H3
InChIKeyZYIJESYHIJFSFK-UHFFFAOYSA-N
XLogP3.18
TPSA106.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N,N-diethyl-4-(4-methylpyrimidin-2-yl)sulfanyl-3-nitrobenzenesulfonamide
CID 9332483
N,N-diethyl-4-(4-methylphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 18286941
N,N-diethyl-3-nitro-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]benzenesulfonamide
CID 24623898
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24607447
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-6-(trifluoromethyl)pyrimidine
CID 126389994
N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
CID 24631960
N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
CID 24567116
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 18774429

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide (CID 9331949) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Sc2nc(C)cc(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is ZYIJESYHIJFSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-5-19(6-2)26(23,24)13-7-8-15(14(10-13)20(21)22)25-16-17-11(3)9-12(4)18-16/h7-10H,5-6H2,1-4H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9331949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).