N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide

C12H13N4O6PS — CID 23341646

IUPACN-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide
SMILESNP(N)(=O)Oc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H13N4O6PS/c13-23(14,19)22-11-3-1-2-9(8-11)15-24(20,21)12-6-4-10(5-7-12)16(17)18/h1-8,15H,(H4,13,14,19)
InChIKeyRNHBILVVHHPJAD-UHFFFAOYSA-N
MW372.30 g/mol
LogP1.80
Rot. Bonds6

About N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide

N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide (PubChem CID 23341646) has the molecular formula C12H13N4O6PS and a molecular weight of 372.30 g/mol. Its IUPAC name is N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide
PubChem CID23341646
Molecular FormulaC12H13N4O6PS
Molecular Weight372.30 g/mol
Exact Mass372.03
IUPAC NameN-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide
SMILESNP(N)(=O)Oc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H13N4O6PS/c13-23(14,19)22-11-3-1-2-9(8-11)15-24(20,21)12-6-4-10(5-7-12)16(17)18/h1-8,15H,(H4,13,14,19)
InChIKeyRNHBILVVHHPJAD-UHFFFAOYSA-N
XLogP1.80
TPSA167.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
(4-nitrophenyl) N-(3-methoxyphenyl)sulfamate
CID 86189004
4-nitro-N-(2-phenoxypyrimidin-5-yl)benzenesulfonamide
CID 122302577
4-(4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 1355803
N-[3-[(4-nitrophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540750
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-(3-bromo-4-methylphenyl)-4-nitrobenzenesulfonamide;ethane
CID 156650694
4-nitro-N-[3-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 58896227
N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide
CID 16666590

Frequently Asked Questions

What is the IUPAC name of N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide (CID 23341646) is N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide is NP(N)(=O)Oc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide?
The InChIKey is RNHBILVVHHPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N4O6PS/c13-23(14,19)22-11-3-1-2-9(8-11)15-24(20,21)12-6-4-10(5-7-12)16(17)18/h1-8,15H,(H4,13,14,19).
What are the key properties of N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide?
N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide has a molecular weight of 372.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 23341646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).