N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide

C24H30N3O7PS — CID 59649405

IUPACN-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(CP(C)(C)=O)n2)c1
InChIInChI=1S/C24H30N3O7PS/c1-17(15-32-2)33-20-12-18(24(28)25-23-10-11-27(26-23)16-35(3,4)29)13-21(14-20)34-19-6-8-22(9-7-19)36(5,30)31/h6-14,17H,15-16H2,1-5H3,(H,25,26,28)/t17-/m0/s1
InChIKeyTZPGVBYAUDGXTG-KRWDZBQOSA-N
MW535.56 g/mol
LogP4.33
Rot. Bonds11

About N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide

N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 59649405) has the molecular formula C24H30N3O7PS and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID59649405
Molecular FormulaC24H30N3O7PS
Molecular Weight535.56 g/mol
Exact Mass535.15
IUPAC NameN-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(CP(C)(C)=O)n2)c1
InChIInChI=1S/C24H30N3O7PS/c1-17(15-32-2)33-20-12-18(24(28)25-23-10-11-27(26-23)16-35(3,4)29)13-21(14-20)34-19-6-8-22(9-7-19)36(5,30)31/h6-14,17H,15-16H2,1-5H3,(H,25,26,28)/t17-/m0/s1
InChIKeyTZPGVBYAUDGXTG-KRWDZBQOSA-N
XLogP4.33
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 59649405) is N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(CP(C)(C)=O)n2)c1.
What is the InChIKey of N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is TZPGVBYAUDGXTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N3O7PS/c1-17(15-32-2)33-20-12-18(24(28)25-23-10-11-27(26-23)16-35(3,4)29)13-21(14-20)34-19-6-8-22(9-7-19)36(5,30)31/h6-14,17H,15-16H2,1-5H3,(H,25,26,28)/t17-/m0/s1.
What are the key properties of N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 535.56 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 59649405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).