N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide

C19H22N3O6PS — CID 164842806

IUPACN,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(CSP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O6PS/c1-21(2)19(23)15-5-7-16(8-6-15)28-18-12-14(4-9-17(18)22(24)25)13-30-29(26)20-10-3-11-27-29/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,26)
InChIKeyZAWHSYHAPCBHFG-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.44
Rot. Bonds7

About N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide

N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide (PubChem CID 164842806) has the molecular formula C19H22N3O6PS and a molecular weight of 451.44 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide
PubChem CID164842806
Molecular FormulaC19H22N3O6PS
Molecular Weight451.44 g/mol
Exact Mass451.10
IUPAC NameN,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide
SMILESCN(C)C(=O)c1ccc(Oc2cc(CSP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N3O6PS/c1-21(2)19(23)15-5-7-16(8-6-15)28-18-12-14(4-9-17(18)22(24)25)13-30-29(26)20-10-3-11-27-29/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,26)
InChIKeyZAWHSYHAPCBHFG-UHFFFAOYSA-N
XLogP4.44
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide?
The IUPAC name of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide (CID 164842806) is N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide?
The canonical SMILES for N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide is CN(C)C(=O)c1ccc(Oc2cc(CSP3(=O)NCCCO3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide?
The InChIKey is ZAWHSYHAPCBHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3O6PS/c1-21(2)19(23)15-5-7-16(8-6-15)28-18-12-14(4-9-17(18)22(24)25)13-30-29(26)20-10-3-11-27-29/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,26).
What are the key properties of N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide?
N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide has a molecular weight of 451.44 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-nitro-5-[(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)sulfanylmethyl]phenoxy]benzamide is sourced from PubChem (CID 164842806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).