bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium

C20H26N4O9PS2+ — CID 70371614

IUPACbis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CO[P+](=O)OCN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C20H25N4O9PS2/c1-15(25)21-17-5-9-19(10-6-17)35(28,29)23(3)13-32-34(27)33-14-24(4)36(30,31)20-11-7-18(8-12-20)22-16(2)26/h5-12H,13-14H2,1-4H3,(H-,21,22,25,26)/p+1
InChIKeySGKSFZATPWOVCL-UHFFFAOYSA-O
MW561.56 g/mol
LogP2.15
Rot. Bonds12

About bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium

bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium (PubChem CID 70371614) has the molecular formula C20H26N4O9PS2+ and a molecular weight of 561.56 g/mol. Its IUPAC name is bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium
PubChem CID70371614
Molecular FormulaC20H26N4O9PS2+
Molecular Weight561.56 g/mol
Exact Mass561.09
IUPAC Namebis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CO[P+](=O)OCN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C20H25N4O9PS2/c1-15(25)21-17-5-9-19(10-6-17)35(28,29)23(3)13-32-34(27)33-14-24(4)36(30,31)20-11-7-18(8-12-20)22-16(2)26/h5-12H,13-14H2,1-4H3,(H-,21,22,25,26)/p+1
InChIKeySGKSFZATPWOVCL-UHFFFAOYSA-O
XLogP2.15
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 6462480
N-[4-[(4-hydroxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 139950958
N-[4-[2-aminopropyl(methyl)sulfamoyl]phenyl]acetamide
CID 63766968
N-[4-[methyl-(2-methyl-2-phenylpropyl)sulfamoyl]phenyl]acetamide
CID 110669737
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 8949896
ethyl N-(4-acetamidophenyl)sulfonyl-N-methylcarbamate
CID 172776979
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 9455488
N-[4-[(2-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 30328422
(2-oxocyclohexyl) 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 25163420
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-(cyclopropylmethyl)acetamide
CID 43047270

Frequently Asked Questions

What is the IUPAC name of bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium?
The IUPAC name of bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium (CID 70371614) is bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium.
What is the SMILES notation for bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium?
The canonical SMILES for bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium is CC(=O)Nc1ccc(S(=O)(=O)N(C)CO[P+](=O)OCN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium?
The InChIKey is SGKSFZATPWOVCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N4O9PS2/c1-15(25)21-17-5-9-19(10-6-17)35(28,29)23(3)13-32-34(27)33-14-24(4)36(30,31)20-11-7-18(8-12-20)22-16(2)26/h5-12H,13-14H2,1-4H3,(H-,21,22,25,26)/p+1.
What are the key properties of bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium?
bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium has a molecular weight of 561.56 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium is sourced from PubChem (CID 70371614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).