N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide

C20H21N3O5S — CID 54767784

IUPACN-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(-c3nccc(=O)[nH]3)c2)cc1
InChIInChI=1S/C20H21N3O5S/c1-13(2)27-16-10-14(20-22-9-8-19(24)23-20)11-17(12-16)28-15-4-6-18(7-5-15)29(25,26)21-3/h4-13,21H,1-3H3,(H,22,23,24)
InChIKeyRTBMBBCTVRBGOW-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.92
Rot. Bonds7

About N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide

N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide (PubChem CID 54767784) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide
PubChem CID54767784
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(-c3nccc(=O)[nH]3)c2)cc1
InChIInChI=1S/C20H21N3O5S/c1-13(2)27-16-10-14(20-22-9-8-19(24)23-20)11-17(12-16)28-15-4-6-18(7-5-15)29(25,26)21-3/h4-13,21H,1-3H3,(H,22,23,24)
InChIKeyRTBMBBCTVRBGOW-UHFFFAOYSA-N
XLogP2.92
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide?
The IUPAC name of N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide (CID 54767784) is N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2cc(OC(C)C)cc(-c3nccc(=O)[nH]3)c2)cc1.
What is the InChIKey of N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide?
The InChIKey is RTBMBBCTVRBGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(2)27-16-10-14(20-22-9-8-19(24)23-20)11-17(12-16)28-15-4-6-18(7-5-15)29(25,26)21-3/h4-13,21H,1-3H3,(H,22,23,24).
What are the key properties of N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide?
N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide has a molecular weight of 415.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(6-oxo-1H-pyrimidin-2-yl)-5-propan-2-yloxyphenoxy]benzenesulfonamide is sourced from PubChem (CID 54767784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).