acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide

C29H35N2O9PS — CID 143606708

IUPACacetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESC#C.CCOP(=O)(Cc1ccc(NC(=O)c2cc(OCCOC)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)nc1)OCC
InChIInChI=1S/C27H33N2O9PS.C2H2/c1-5-36-39(31,37-6-2)19-20-7-12-26(28-18-20)29-27(30)21-15-23(35-14-13-34-3)17-24(16-21)38-22-8-10-25(11-9-22)40(4,32)33;1-2/h7-12,15-18H,5-6,13-14,19H2,1-4H3,(H,28,29,30);1-2H
InChIKeyJDKISVVRCLXYLV-UHFFFAOYSA-N
MW618.65 g/mol
LogP5.57
Rot. Bonds15

About acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide

acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 143606708) has the molecular formula C29H35N2O9PS and a molecular weight of 618.65 g/mol. Its IUPAC name is acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound Nameacetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID143606708
Molecular FormulaC29H35N2O9PS
Molecular Weight618.65 g/mol
Exact Mass618.18
IUPAC Nameacetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
SMILESC#C.CCOP(=O)(Cc1ccc(NC(=O)c2cc(OCCOC)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)nc1)OCC
InChIInChI=1S/C27H33N2O9PS.C2H2/c1-5-36-39(31,37-6-2)19-20-7-12-26(28-18-20)29-27(30)21-15-23(35-14-13-34-3)17-24(16-21)38-22-8-10-25(11-9-22)40(4,32)33;1-2/h7-12,15-18H,5-6,13-14,19H2,1-4H3,(H,28,29,30);1-2H
InChIKeyJDKISVVRCLXYLV-UHFFFAOYSA-N
XLogP5.57
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(diethoxyphosphorylmethyl)-5-methylpyrazol-3-yl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 87420234
N-[5-[[ethoxy(methyl)phosphoryl]methyl]pyrazin-2-yl]-3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 58266122
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 159614568
N-[3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)phenyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 67489956
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-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
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 acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide (CID 143606708) is acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide is C#C.CCOP(=O)(Cc1ccc(NC(=O)c2cc(OCCOC)cc(Oc3ccc(S(C)(=O)=O)cc3)c2)nc1)OCC.
What is the InChIKey of acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is JDKISVVRCLXYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2O9PS.C2H2/c1-5-36-39(31,37-6-2)19-20-7-12-26(28-18-20)29-27(30)21-15-23(35-14-13-34-3)17-24(16-21)38-22-8-10-25(11-9-22)40(4,32)33;1-2/h7-12,15-18H,5-6,13-14,19H2,1-4H3,(H,28,29,30);1-2H.
What are the key properties of acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide?
acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 618.65 g/mol, XLogP of 5.57, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-3-(2-methoxyethoxy)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 143606708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).