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

C26H34N3O9PS — CID 59649458

IUPACN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIInChI=1S/C26H34N3O9PS/c1-6-35-39(31,36-7-2)18-29-13-12-25(28-29)27-26(30)20-14-22(37-19(3)17-34-4)16-23(15-20)38-21-8-10-24(11-9-21)40(5,32)33/h8-16,19H,6-7,17-18H2,1-5H3,(H,27,28,30)/t19-/m0/s1
InChIKeyJHZBGABHBYHHQJ-IBGZPJMESA-N
MW595.61 g/mol
LogP4.97
Rot. Bonds15

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

N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 59649458) has the molecular formula C26H34N3O9PS and a molecular weight of 595.61 g/mol. Its IUPAC name is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID59649458
Molecular FormulaC26H34N3O9PS
Molecular Weight595.61 g/mol
Exact Mass595.18
IUPAC NameN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIInChI=1S/C26H34N3O9PS/c1-6-35-39(31,36-7-2)18-29-13-12-25(28-29)27-26(30)20-14-22(37-19(3)17-34-4)16-23(15-20)38-21-8-10-24(11-9-21)40(5,32)33/h8-16,19H,6-7,17-18H2,1-5H3,(H,27,28,30)/t19-/m0/s1
InChIKeyJHZBGABHBYHHQJ-IBGZPJMESA-N
XLogP4.97
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 59649458) is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC.
What is the InChIKey of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is JHZBGABHBYHHQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34N3O9PS/c1-6-35-39(31,36-7-2)18-29-13-12-25(28-29)27-26(30)20-14-22(37-19(3)17-34-4)16-23(15-20)38-21-8-10-24(11-9-21)40(5,32)33/h8-16,19H,6-7,17-18H2,1-5H3,(H,27,28,30)/t19-/m0/s1.
What are the key properties of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 595.61 g/mol, XLogP of 4.97, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 59649458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).