N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide

C25H27N5O5S — CID 102471965

IUPACN-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NCc3ccc([N+](=O)[O-])c(C(C)=O)c3)cc2)cc1
InChIInChI=1S/C25H27N5O5S/c1-4-29(5-2)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)36(34,35)26-17-19-6-15-25(30(32)33)24(16-19)18(3)31/h6-16,26H,4-5,17H2,1-3H3/b28-27+
InChIKeyNAXAJYBUXFCPMB-BYYHNAKLSA-N
MW509.59 g/mol
LogP5.54
Rot. Bonds11

About N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide

N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide (PubChem CID 102471965) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide
PubChem CID102471965
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC NameN-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide
SMILESCCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NCc3ccc([N+](=O)[O-])c(C(C)=O)c3)cc2)cc1
InChIInChI=1S/C25H27N5O5S/c1-4-29(5-2)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)36(34,35)26-17-19-6-15-25(30(32)33)24(16-19)18(3)31/h6-16,26H,4-5,17H2,1-3H3/b28-27+
InChIKeyNAXAJYBUXFCPMB-BYYHNAKLSA-N
XLogP5.54
TPSA134.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
CID 99933129
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
N-[4-[[4-(dimethylamino)phenyl]methylsulfamoyl]phenyl]acetamide
CID 9031624
1-cyclohexyl-3-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]sulfonylurea
CID 78060683
2-[N-ethyl-4-[(4-nitronaphthalen-1-yl)diazenyl]anilino]ethanol
CID 59814976
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzamide
CID 100583736
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
N-[4-(benzylsulfamoyl)phenyl]-2-methyl-3-nitrobenzamide
CID 108799454

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide?
The IUPAC name of N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide (CID 102471965) is N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide.
What is the SMILES notation for N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide?
The canonical SMILES for N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide is CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)NCc3ccc([N+](=O)[O-])c(C(C)=O)c3)cc2)cc1.
What is the InChIKey of N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide?
The InChIKey is NAXAJYBUXFCPMB-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-4-29(5-2)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)36(34,35)26-17-19-6-15-25(30(32)33)24(16-19)18(3)31/h6-16,26H,4-5,17H2,1-3H3/b28-27+.
What are the key properties of N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide?
N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide has a molecular weight of 509.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetyl-4-nitrophenyl)methyl]-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 102471965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).