N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide

C26H34N3O9PS — CID 87420234

IUPACN-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cn1nc(NC(=O)c2cc(OCCOC)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)cc1C)OCC
InChIInChI=1S/C26H34N3O9PS/c1-6-36-39(31,37-7-2)18-29-19(3)14-25(28-29)27-26(30)20-15-22(35-13-12-34-4)17-23(16-20)38-21-8-10-24(11-9-21)40(5,32)33/h8-11,14-17H,6-7,12-13,18H2,1-5H3,(H,27,28,30)
InChIKeyAZIXXDCOFMCRDP-UHFFFAOYSA-N
MW595.61 g/mol
LogP4.89
Rot. Bonds15

About N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide

N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 87420234) has the molecular formula C26H34N3O9PS and a molecular weight of 595.61 g/mol. Its IUPAC name is N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID87420234
Molecular FormulaC26H34N3O9PS
Molecular Weight595.61 g/mol
Exact Mass595.18
IUPAC NameN-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cn1nc(NC(=O)c2cc(OCCOC)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)cc1C)OCC
InChIInChI=1S/C26H34N3O9PS/c1-6-36-39(31,37-7-2)18-29-19(3)14-25(28-29)27-26(30)20-15-22(35-13-12-34-4)17-23(16-20)38-21-8-10-24(11-9-21)40(5,32)33/h8-11,14-17H,6-7,12-13,18H2,1-5H3,(H,27,28,30)
InChIKeyAZIXXDCOFMCRDP-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 143606708
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-4-hydroxybutan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266185
N-[5-[[ethoxy(methyl)phosphoryl]methyl]pyrazin-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266122
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;(3-nitropyrazol-1-yl)methanol
CID 158279264
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 67489956
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
ethoxy-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-4-yl]methyl]phosphinic acid
CID 58266028
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide
CID 66921241
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenoxy)-5-pyrrolidin-1-yloxybenzamide;3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 159950539

Frequently Asked Questions

What is the IUPAC name of N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide (CID 87420234) is N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide is CCOP(=O)(Cn1nc(NC(=O)c2cc(OCCOC)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)cc1C)OCC.
What is the InChIKey of N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is AZIXXDCOFMCRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N3O9PS/c1-6-36-39(31,37-7-2)18-29-19(3)14-25(28-29)27-26(30)20-15-22(35-13-12-34-4)17-23(16-20)38-21-8-10-24(11-9-21)40(5,32)33/h8-11,14-17H,6-7,12-13,18H2,1-5H3,(H,27,28,30).
What are the key properties of N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 595.61 g/mol, XLogP of 4.89, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 87420234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).