2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide

C14H17BrN4O2S — CID 122354177

IUPAC2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccccc2Br)nc(N(C)C)n1
InChIInChI=1S/C14H17BrN4O2S/c1-10-8-11(18-14(17-10)19(2)3)9-16-22(20,21)13-7-5-4-6-12(13)15/h4-8,16H,9H2,1-3H3
InChIKeyBRLWIDXZBISDJE-UHFFFAOYSA-N
MW385.29 g/mol
LogP2.09
Rot. Bonds5

About 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide

2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide (PubChem CID 122354177) has the molecular formula C14H17BrN4O2S and a molecular weight of 385.29 g/mol. Its IUPAC name is 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide
PubChem CID122354177
Molecular FormulaC14H17BrN4O2S
Molecular Weight385.29 g/mol
Exact Mass384.03
IUPAC Name2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccccc2Br)nc(N(C)C)n1
InChIInChI=1S/C14H17BrN4O2S/c1-10-8-11(18-14(17-10)19(2)3)9-16-22(20,21)13-7-5-4-6-12(13)15/h4-8,16H,9H2,1-3H3
InChIKeyBRLWIDXZBISDJE-UHFFFAOYSA-N
XLogP2.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide (CID 122354177) is 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccccc2Br)nc(N(C)C)n1.
What is the InChIKey of 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is BRLWIDXZBISDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2S/c1-10-8-11(18-14(17-10)19(2)3)9-16-22(20,21)13-7-5-4-6-12(13)15/h4-8,16H,9H2,1-3H3.
What are the key properties of 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide?
2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 385.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 122354177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).