N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide

C25H31N4O6PS — CID 136647426

IUPACN-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
SMILESCCOP1(=O)N=C(c2c(O)c(C(C)(C)C)n(Cc3ccccc3)c2O)Nc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C25H31N4O6PS/c1-6-35-36(32)19-14-17(28-37(5,33)34)12-13-18(19)26-23(27-36)20-21(30)22(25(2,3)4)29(24(20)31)15-16-10-8-7-9-11-16/h7-14,28,30-31H,6,15H2,1-5H3,(H,26,27,32)
InChIKeyHBWFCXASFUBRSN-UHFFFAOYSA-N
MW546.59 g/mol
LogP4.34
Rot. Bonds7

About N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide

N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide (PubChem CID 136647426) has the molecular formula C25H31N4O6PS and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
PubChem CID136647426
Molecular FormulaC25H31N4O6PS
Molecular Weight546.59 g/mol
Exact Mass546.17
IUPAC NameN-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
SMILESCCOP1(=O)N=C(c2c(O)c(C(C)(C)C)n(Cc3ccccc3)c2O)Nc2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C25H31N4O6PS/c1-6-35-36(32)19-14-17(28-37(5,33)34)12-13-18(19)26-23(27-36)20-21(30)22(25(2,3)4)29(24(20)31)15-16-10-8-7-9-11-16/h7-14,28,30-31H,6,15H2,1-5H3,(H,26,27,32)
InChIKeyHBWFCXASFUBRSN-UHFFFAOYSA-N
XLogP4.34
TPSA142.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide (CID 136647426) is N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide is CCOP1(=O)N=C(c2c(O)c(C(C)(C)C)n(Cc3ccccc3)c2O)Nc2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The InChIKey is HBWFCXASFUBRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N4O6PS/c1-6-35-36(32)19-14-17(28-37(5,33)34)12-13-18(19)26-23(27-36)20-21(30)22(25(2,3)4)29(24(20)31)15-16-10-8-7-9-11-16/h7-14,28,30-31H,6,15H2,1-5H3,(H,26,27,32).
What are the key properties of N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide has a molecular weight of 546.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-benzyl-5-tert-butyl-2,4-dihydroxypyrrol-3-yl)-1-ethoxy-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide is sourced from PubChem (CID 136647426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).