[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium

C19H22N2O7PS+ — CID 164842812

IUPAC[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium
SMILESCN(C)C(=O)c1ccc(Oc2cc(CS[P+](=O)OCCCO)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O7PS/c1-20(2)19(23)15-5-7-16(8-6-15)28-18-12-14(4-9-17(18)21(24)25)13-30-29(26)27-11-3-10-22/h4-9,12,22H,3,10-11,13H2,1-2H3/q+1
InChIKeyLLPXSRFQMBXQLG-UHFFFAOYSA-N
MW453.43 g/mol
LogP4.38
Rot. Bonds11

About [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium

[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium (PubChem CID 164842812) has the molecular formula C19H22N2O7PS+ and a molecular weight of 453.43 g/mol. Its IUPAC name is [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium.

Molecular Properties

Compound Name[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium
PubChem CID164842812
Molecular FormulaC19H22N2O7PS+
Molecular Weight453.43 g/mol
Exact Mass453.09
IUPAC Name[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium
SMILESCN(C)C(=O)c1ccc(Oc2cc(CS[P+](=O)OCCCO)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O7PS/c1-20(2)19(23)15-5-7-16(8-6-15)28-18-12-14(4-9-17(18)21(24)25)13-30-29(26)27-11-3-10-22/h4-9,12,22H,3,10-11,13H2,1-2H3/q+1
InChIKeyLLPXSRFQMBXQLG-UHFFFAOYSA-N
XLogP4.38
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
4-[5-(chloromethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide;2,4-difluorobenzenethiol;4-[5-[(2,4-difluorophenyl)sulfanylmethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167642412
N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide
CID 164842806
N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)oxymethyl]phenoxy]benzamide;4-[5-(hydroxymethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167531869
N,N-dimethyl-4-[2-nitro-5-[1-(2,4,6-trifluorophenoxy)ethyl]phenoxy]benzamide
CID 164842793
4-[5-[1-[bis(methylamino)phosphoryloxy]ethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide;4-[5-(1-hydroxyethyl)-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 167664974
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
3-amino-4-[4-(hydroxymethyl)phenoxy]-N,N-dimethylbenzamide
CID 82990529
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
4-(4-chloro-2-nitrophenoxy)-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 9227098
4-(4-butylphenoxy)-N,N-dimethylbenzamide
CID 146305996
2-(4-fluoro-2-nitrophenyl)sulfanyl-5-(3-hydroxypropoxy)-N,N-dimethylbenzamide
CID 24750314

Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium?
The IUPAC name of [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium (CID 164842812) is [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium.
What is the SMILES notation for [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium?
The canonical SMILES for [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium is CN(C)C(=O)c1ccc(Oc2cc(CS[P+](=O)OCCCO)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium?
The InChIKey is LLPXSRFQMBXQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7PS/c1-20(2)19(23)15-5-7-16(8-6-15)28-18-12-14(4-9-17(18)21(24)25)13-30-29(26)27-11-3-10-22/h4-9,12,22H,3,10-11,13H2,1-2H3/q+1.
What are the key properties of [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium?
[3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium has a molecular weight of 453.43 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl]methylsulfanyl-(3-hydroxypropoxy)-oxophosphanium is sourced from PubChem (CID 164842812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).