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

C27H34N3O9PS — CID 58266144

IUPACN-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)cn1)OCC
InChIInChI=1S/C27H34N3O9PS/c1-6-36-40(32,37-7-2)18-21-15-29-26(16-28-21)30-27(31)20-12-23(38-19(3)17-35-4)14-24(13-20)39-22-8-10-25(11-9-22)41(5,33)34/h8-16,19H,6-7,17-18H2,1-5H3,(H,29,30,31)/t19-/m0/s1
InChIKeyGCFUKFIHYBUEGC-IBGZPJMESA-N
MW607.62 g/mol
LogP5.10
Rot. Bonds15

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

N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 58266144) has the molecular formula C27H34N3O9PS and a molecular weight of 607.62 g/mol. Its IUPAC name is N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID58266144
Molecular FormulaC27H34N3O9PS
Molecular Weight607.62 g/mol
Exact Mass607.18
IUPAC NameN-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)cn1)OCC
InChIInChI=1S/C27H34N3O9PS/c1-6-36-40(32,37-7-2)18-21-15-29-26(16-28-21)30-27(31)20-12-23(38-19(3)17-35-4)14-24(13-20)39-22-8-10-25(11-9-22)41(5,33)34/h8-16,19H,6-7,17-18H2,1-5H3,(H,29,30,31)/t19-/m0/s1
InChIKeyGCFUKFIHYBUEGC-IBGZPJMESA-N
XLogP5.10
TPSA152.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.62
LogP ≤ 55.10
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-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 58266144) is N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCOP(=O)(Cc1cnc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)cn1)OCC.
What is the InChIKey of N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is GCFUKFIHYBUEGC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N3O9PS/c1-6-36-40(32,37-7-2)18-21-15-29-26(16-28-21)30-27(31)20-12-23(38-19(3)17-35-4)14-24(13-20)39-22-8-10-25(11-9-22)41(5,33)34/h8-16,19H,6-7,17-18H2,1-5H3,(H,29,30,31)/t19-/m0/s1.
What are the key properties of N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 607.62 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 58266144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).