[carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium

C21H26N4O7PS+ — CID 91476371

IUPAC[carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium
SMILESCC(C)=C(NS(=O)(=O)CCc1ccccc1)O[P+](=O)OC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C21H25N4O7PS/c1-14(2)19(25-34(29,30)12-11-15-7-4-3-5-8-15)32-33(28)31-18(20(26)27)16-9-6-10-17(13-16)24-21(22)23/h3-10,13,18,25H,11-12H2,1-2H3,(H4-,22,23,24,26,27)/p+1
InChIKeyIRXDEFRFRHJAHO-UHFFFAOYSA-O
MW509.50 g/mol
LogP2.82
Rot. Bonds12

About [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium

[carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium (PubChem CID 91476371) has the molecular formula C21H26N4O7PS+ and a molecular weight of 509.50 g/mol. Its IUPAC name is [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium.

Molecular Properties

Compound Name[carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium
PubChem CID91476371
Molecular FormulaC21H26N4O7PS+
Molecular Weight509.50 g/mol
Exact Mass509.13
IUPAC Name[carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium
SMILESCC(C)=C(NS(=O)(=O)CCc1ccccc1)O[P+](=O)OC(C(=O)O)c1cccc(N=C(N)N)c1
InChIInChI=1S/C21H25N4O7PS/c1-14(2)19(25-34(29,30)12-11-15-7-4-3-5-8-15)32-33(28)31-18(20(26)27)16-9-6-10-17(13-16)24-21(22)23/h3-10,13,18,25H,11-12H2,1-2H3,(H4-,22,23,24,26,27)/p+1
InChIKeyIRXDEFRFRHJAHO-UHFFFAOYSA-O
XLogP2.82
TPSA183.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 70415921
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
CID 10195795
2-[(1-amino-2-oxo-1-phenyl-2-phenylmethoxyethyl)-hydroxyphosphoryl]oxy-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 91290414
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
2-[3-(diaminomethylideneamino)phenyl]-3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 10236936
2-[3-(diaminomethylideneamino)phenyl]-3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 10171753
N-[3-(diaminomethylideneamino)phenyl]acetamide;hydrochloride
CID 91619584
N-[(2-methylpropan-2-yl)oxy]-2-phenylethanesulfonamide
CID 82723208
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
2-amino-3-[4-[[3-(diaminomethylideneamino)phenyl]carbamoylamino]phenyl]propanoic acid
CID 20666953
2-ethyl-2-(2-phenylethylsulfonylamino)butanethioamide
CID 80686540

Frequently Asked Questions

What is the IUPAC name of [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium?
The IUPAC name of [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium (CID 91476371) is [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium.
What is the SMILES notation for [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium?
The canonical SMILES for [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium is CC(C)=C(NS(=O)(=O)CCc1ccccc1)O[P+](=O)OC(C(=O)O)c1cccc(N=C(N)N)c1.
What is the InChIKey of [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium?
The InChIKey is IRXDEFRFRHJAHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N4O7PS/c1-14(2)19(25-34(29,30)12-11-15-7-4-3-5-8-15)32-33(28)31-18(20(26)27)16-9-6-10-17(13-16)24-21(22)23/h3-10,13,18,25H,11-12H2,1-2H3,(H4-,22,23,24,26,27)/p+1.
What are the key properties of [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium?
[carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium has a molecular weight of 509.50 g/mol, XLogP of 2.82, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy-[3-(diaminomethylideneamino)phenyl]methoxy]-[2-methyl-1-(2-phenylethylsulfonylamino)prop-1-enoxy]-oxophosphanium is sourced from PubChem (CID 91476371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).