N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide

C24H30N5O7PS2 — CID 11093178

IUPACN-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide
SMILESCCOP(=N/N=N/c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1)(OCC)OCC
InChIInChI=1S/C24H30N5O7PS2/c1-4-34-37(35-5-2,36-6-3)29-28-25-24-19-20(26-38(30,31)21-13-9-7-10-14-21)17-18-23(24)27-39(32,33)22-15-11-8-12-16-22/h7-19,26-27H,4-6H2,1-3H3/b28-25+
InChIKeyXLJFFYMCZUHWAT-AZPGRJICSA-N
MW595.64 g/mol
LogP6.34
Rot. Bonds14

About N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide

N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide (PubChem CID 11093178) has the molecular formula C24H30N5O7PS2 and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide
PubChem CID11093178
Molecular FormulaC24H30N5O7PS2
Molecular Weight595.64 g/mol
Exact Mass595.13
IUPAC NameN-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide
SMILESCCOP(=N/N=N/c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1)(OCC)OCC
InChIInChI=1S/C24H30N5O7PS2/c1-4-34-37(35-5-2,36-6-3)29-28-25-24-19-20(26-38(30,31)21-13-9-7-10-14-21)17-18-23(24)27-39(32,33)22-15-11-8-12-16-22/h7-19,26-27H,4-6H2,1-3H3/b28-25+
InChIKeyXLJFFYMCZUHWAT-AZPGRJICSA-N
XLogP6.34
TPSA157.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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-[4-(cyclopropylmethylamino)-3-nitrosophenyl]benzenesulfonamide
CID 143022071
N-(4-anilino-3-chlorophenyl)benzenesulfonamide
CID 14669536
4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656
N-(2-amino-4-ethoxyphenyl)benzenesulfonamide
CID 91687393
4-(benzenesulfonamido)-N-ethylbenzenesulfonamide
CID 2230301
N-[4-(dimethylsulfamoylamino)-2-methoxyphenyl]benzenesulfonamide
CID 21239388
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
N-[6-(2-ethoxyanilino)-3-pyridinyl]benzenesulfonamide
CID 113019644
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
ethyl 4-[[3-[(2-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoate
CID 3950325
3-methylsulfonyl-N-phenylbenzenesulfonamide
CID 6461889

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide (CID 11093178) is N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide is CCOP(=N/N=N/c1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1)(OCC)OCC.
What is the InChIKey of N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide?
The InChIKey is XLJFFYMCZUHWAT-AZPGRJICSA-N. The full InChI is InChI=1S/C24H30N5O7PS2/c1-4-34-37(35-5-2,36-6-3)29-28-25-24-19-20(26-38(30,31)21-13-9-7-10-14-21)17-18-23(24)27-39(32,33)22-15-11-8-12-16-22/h7-19,26-27H,4-6H2,1-3H3/b28-25+.
What are the key properties of N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide?
N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide has a molecular weight of 595.64 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonamido)-3-[[(triethoxy-λ5-phosphanylidene)amino]diazenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11093178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).