N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide

C52H46N4O6P2S2 — CID 139078728

IUPACN-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CC(=O)Nc1ccc(S(=O)(=O)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H23N2O3PS/c2*1-21(29)27-22-17-19-26(20-18-22)33(30,31)28-32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2*2-20H,1H3,(H,27,29)
InChIKeyITQKVPLAAFATKY-UHFFFAOYSA-N
MW949.04 g/mol
LogP9.02
Rot. Bonds12

About N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide

N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide (PubChem CID 139078728) has the molecular formula C52H46N4O6P2S2 and a molecular weight of 949.04 g/mol. Its IUPAC name is N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide
PubChem CID139078728
Molecular FormulaC52H46N4O6P2S2
Molecular Weight949.04 g/mol
Exact Mass948.23
IUPAC NameN-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CC(=O)Nc1ccc(S(=O)(=O)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C26H23N2O3PS/c2*1-21(29)27-22-17-19-26(20-18-22)33(30,31)28-32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2*2-20H,1H3,(H,27,29)
InChIKeyITQKVPLAAFATKY-UHFFFAOYSA-N
XLogP9.02
TPSA151.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.04
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-acetamidophenyl)sulfonylimino-methylazanium
CID 145222283
N-(4-azidosulfonylphenyl)acetamide
CID 5129185
N-[4-(diphenylsulfamoyl)phenyl]acetamide
CID 4296300
N-[4-(2-fluorophenyl)sulfonylphenyl]acetamide
CID 70364757
cobalt;N-phenylacetamide
CID 158689050
4-acetamidobenzenesulfonic acid chloride
CID 53446633
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
4-acetamidobenzene(18F)sulfonyl fluoride
CID 72736472
N-(4-phenylphenyl)acetamide
CID 19998
nitrous acid;N-phenylacetamide
CID 174797407
N-[4-(chloro-methylidene-oxo-λ6-sulfanyl)phenyl]acetamide
CID 148879032
N-(4-carbamoylsulfonylphenyl)acetamide
CID 117038027

Frequently Asked Questions

What is the IUPAC name of N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide (CID 139078728) is N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.CC(=O)Nc1ccc(S(=O)(=O)N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide?
The InChIKey is ITQKVPLAAFATKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H23N2O3PS/c2*1-21(29)27-22-17-19-26(20-18-22)33(30,31)28-32(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2*2-20H,1H3,(H,27,29).
What are the key properties of N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide?
N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide has a molecular weight of 949.04 g/mol, XLogP of 9.02, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(triphenyl-λ5-phosphanylidene)amino]sulfonylphenyl]acetamide is sourced from PubChem (CID 139078728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).