3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide

C18H24N8O8S2 — CID 139594158

IUPAC3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide
SMILESCCCNc1c(/N=N/c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2NCCC)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N8O8S2/c1-3-5-21-17-13(7-11(35(19,31)32)9-15(17)25(27)28)23-24-14-8-12(36(20,33)34)10-16(26(29)30)18(14)22-6-4-2/h7-10,21-22H,3-6H2,1-2H3,(H2,19,31,32)(H2,20,33,34)/b24-23+
InChIKeyAHUUUZLVKDPUBC-WCWDXBQESA-N
MW544.57 g/mol
LogP2.86
Rot. Bonds12

About 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide

3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide (PubChem CID 139594158) has the molecular formula C18H24N8O8S2 and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide
PubChem CID139594158
Molecular FormulaC18H24N8O8S2
Molecular Weight544.57 g/mol
Exact Mass544.12
IUPAC Name3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide
SMILESCCCNc1c(/N=N/c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2NCCC)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N8O8S2/c1-3-5-21-17-13(7-11(35(19,31)32)9-15(17)25(27)28)23-24-14-8-12(36(20,33)34)10-16(26(29)30)18(14)22-6-4-2/h7-10,21-22H,3-6H2,1-2H3,(H2,19,31,32)(H2,20,33,34)/b24-23+
InChIKeyAHUUUZLVKDPUBC-WCWDXBQESA-N
XLogP2.86
TPSA255.38 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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

Oryzalin
CID 29393
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-Methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 4558331
3,5-Dinitro-4-(propylamino)benzenesulfonamide
CID 478792
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
Oryzalin dimethyl
CID 167784
Oryzalin metabolite OR-4
CID 139594459
N-[2-(dimethylamino)ethyl]-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 4841397
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
4-Ethylamino-3-nitro-benzenesulfonamide
CID 3118067
CB29 (derivative 2)
CID 8852567
N-butyl-2-nitro-4-(3-nitrophenyl)sulfonylaniline
CID 2852917

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide?
The IUPAC name of 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide (CID 139594158) is 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide.
What is the SMILES notation for 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide?
The canonical SMILES for 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide is CCCNc1c(/N=N/c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2NCCC)cc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide?
The InChIKey is AHUUUZLVKDPUBC-WCWDXBQESA-N. The full InChI is InChI=1S/C18H24N8O8S2/c1-3-5-21-17-13(7-11(35(19,31)32)9-15(17)25(27)28)23-24-14-8-12(36(20,33)34)10-16(26(29)30)18(14)22-6-4-2/h7-10,21-22H,3-6H2,1-2H3,(H2,19,31,32)(H2,20,33,34)/b24-23+.
What are the key properties of 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide?
3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide has a molecular weight of 544.57 g/mol, XLogP of 2.86, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[[3-nitro-2-(propylamino)-5-sulfamoylphenyl]diazenyl]-4-(propylamino)benzenesulfonamide is sourced from PubChem (CID 139594158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).