N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide

C15H19N3O3S — CID 4086610

IUPACN-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide
SMILESCCCCOc1cnc(NS(=O)(=O)c2ccc(C)cc2)nc1
InChIInChI=1S/C15H19N3O3S/c1-3-4-9-21-13-10-16-15(17-11-13)18-22(19,20)14-7-5-12(2)6-8-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,17,18)
InChIKeyVUTLOGVSBZVXPK-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.76
Rot. Bonds7

About N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide

N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide (PubChem CID 4086610) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide
PubChem CID4086610
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide
SMILESCCCCOc1cnc(NS(=O)(=O)c2ccc(C)cc2)nc1
InChIInChI=1S/C15H19N3O3S/c1-3-4-9-21-13-10-16-15(17-11-13)18-22(19,20)14-7-5-12(2)6-8-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,17,18)
InChIKeyVUTLOGVSBZVXPK-UHFFFAOYSA-N
XLogP2.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide (CID 4086610) is N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide is CCCCOc1cnc(NS(=O)(=O)c2ccc(C)cc2)nc1.
What is the InChIKey of N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide?
The InChIKey is VUTLOGVSBZVXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-4-9-21-13-10-16-15(17-11-13)18-22(19,20)14-7-5-12(2)6-8-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,16,17,18).
What are the key properties of N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide?
N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide has a molecular weight of 321.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butoxypyrimidin-2-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 4086610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).