N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide

C12H12ClN3O3S — CID 91039950

IUPACN-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(-c2cc(Cl)ccc2O)cn1
InChIInChI=1S/C12H12ClN3O3S/c1-2-20(18,19)16-12-14-6-8(7-15-12)10-5-9(13)3-4-11(10)17/h3-7,17H,2H2,1H3,(H,14,15,16)
InChIKeyXXJGSYHBXMAYMP-UHFFFAOYSA-N
MW313.77 g/mol
LogP2.26
Rot. Bonds4

About N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide

N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide (PubChem CID 91039950) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide
PubChem CID91039950
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC NameN-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncc(-c2cc(Cl)ccc2O)cn1
InChIInChI=1S/C12H12ClN3O3S/c1-2-20(18,19)16-12-14-6-8(7-15-12)10-5-9(13)3-4-11(10)17/h3-7,17H,2H2,1H3,(H,14,15,16)
InChIKeyXXJGSYHBXMAYMP-UHFFFAOYSA-N
XLogP2.26
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide?
The IUPAC name of N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide (CID 91039950) is N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide?
The canonical SMILES for N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ncc(-c2cc(Cl)ccc2O)cn1.
What is the InChIKey of N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide?
The InChIKey is XXJGSYHBXMAYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-2-20(18,19)16-12-14-6-8(7-15-12)10-5-9(13)3-4-11(10)17/h3-7,17H,2H2,1H3,(H,14,15,16).
What are the key properties of N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide?
N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide has a molecular weight of 313.77 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-2-hydroxyphenyl)pyrimidin-2-yl]ethanesulfonamide is sourced from PubChem (CID 91039950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).