5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide

C14H17BrN4O3S — CID 142783742

IUPAC5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCc1cc(-c2cnc(N)nc2C)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C14H17BrN4O3S/c1-8-11(7-18-14(16)19-8)10-5-9(3-4-22-2)13(15)12(6-10)23(17,20)21/h5-7H,3-4H2,1-2H3,(H2,16,18,19)(H2,17,20,21)
InChIKeyNCIRJQKKTGISNI-UHFFFAOYSA-N
MW401.29 g/mol
LogP1.63
Rot. Bonds5

About 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide

5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide (PubChem CID 142783742) has the molecular formula C14H17BrN4O3S and a molecular weight of 401.29 g/mol. Its IUPAC name is 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide
PubChem CID142783742
Molecular FormulaC14H17BrN4O3S
Molecular Weight401.29 g/mol
Exact Mass400.02
IUPAC Name5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCc1cc(-c2cnc(N)nc2C)cc(S(N)(=O)=O)c1Br
InChIInChI=1S/C14H17BrN4O3S/c1-8-11(7-18-14(16)19-8)10-5-9(3-4-22-2)13(15)12(6-10)23(17,20)21/h5-7H,3-4H2,1-2H3,(H2,16,18,19)(H2,17,20,21)
InChIKeyNCIRJQKKTGISNI-UHFFFAOYSA-N
XLogP1.63
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide (CID 142783742) is 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide is COCCc1cc(-c2cnc(N)nc2C)cc(S(N)(=O)=O)c1Br.
What is the InChIKey of 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is NCIRJQKKTGISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O3S/c1-8-11(7-18-14(16)19-8)10-5-9(3-4-22-2)13(15)12(6-10)23(17,20)21/h5-7H,3-4H2,1-2H3,(H2,16,18,19)(H2,17,20,21).
What are the key properties of 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide?
5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 401.29 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-methylpyrimidin-5-yl)-2-bromo-3-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 142783742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).