4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate

C11H14N4O4S — CID 45052589

IUPAC4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate
SMILESCOc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1.O
InChIInChI=1S/C11H12N4O3S.H2O/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10;/h2-7H,12H2,1H3,(H,13,14,15);1H2
InChIKeyHPNVNMKVFKNQDZ-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.04
Rot. Bonds4

About 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate

4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate (PubChem CID 45052589) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate.

Molecular Properties

Compound Name4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate
PubChem CID45052589
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate
SMILESCOc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1.O
InChIInChI=1S/C11H12N4O3S.H2O/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10;/h2-7H,12H2,1H3,(H,13,14,15);1H2
InChIKeyHPNVNMKVFKNQDZ-UHFFFAOYSA-N
XLogP0.04
TPSA138.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,3,5,6-tetradeuterio-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 46782959
N-(5-amino-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 43327268
2-chloro-N-[4-[(5-methoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 132531856
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
4-amino-N-(5-ethoxy-4-methoxypyrimidin-2-yl)benzenesulfonamide
CID 3616965
4-(5-formylfuran-2-yl)-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 169336206
N-(5-methoxypyrimidin-2-yl)methanesulfonamide
CID 130651908
4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide
CID 170923254
4-amino-N-(4-chloro-5-ethoxypyrimidin-2-yl)benzenesulfonamide
CID 154127675
4-chloro-N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide
CID 71397348
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate?
The IUPAC name of 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate (CID 45052589) is 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate.
What is the SMILES notation for 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate?
The canonical SMILES for 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate is COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1.O.
What is the InChIKey of 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate?
The InChIKey is HPNVNMKVFKNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S.H2O/c1-18-9-6-13-11(14-7-9)15-19(16,17)10-4-2-8(12)3-5-10;/h2-7H,12H2,1H3,(H,13,14,15);1H2.
What are the key properties of 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate?
4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate has a molecular weight of 298.32 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate is sourced from PubChem (CID 45052589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).