N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide

C16H18BrN3O3S — CID 1118002

IUPACN-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18BrN3O3S/c1-5-10-20(16-18-12(3)14(17)15(19-16)23-4)24(21,22)13-8-6-11(2)7-9-13/h5-9H,1,10H2,2-4H3
InChIKeyWBPIOKVFHNRHTB-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.25
Rot. Bonds6

About N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide

N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 1118002) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID1118002
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC NameN-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18BrN3O3S/c1-5-10-20(16-18-12(3)14(17)15(19-16)23-4)24(21,22)13-8-6-11(2)7-9-13/h5-9H,1,10H2,2-4H3
InChIKeyWBPIOKVFHNRHTB-UHFFFAOYSA-N
XLogP3.25
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 1118002) is N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is WBPIOKVFHNRHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-5-10-20(16-18-12(3)14(17)15(19-16)23-4)24(21,22)13-8-6-11(2)7-9-13/h5-9H,1,10H2,2-4H3.
What are the key properties of N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 412.31 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 1118002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).