N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide

C17H18N8O5S — CID 67689366

IUPACN-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide
SMILESNC(N)=NC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)N=C(N)N)c2)cc1
InChIInChI=1S/C17H18N8O5S/c18-15(19)23-13(26)9-4-6-12(7-5-9)31(29,30)25-17(28)22-11-3-1-2-10(8-11)14(27)24-16(20)21/h1-8H,(H2,22,25,28)(H4,18,19,23,26)(H4,20,21,24,27)
InChIKeyHUOHKEMRKNDEBV-UHFFFAOYSA-N
MW446.45 g/mol
LogP-0.98
Rot. Bonds5

About N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide

N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide (PubChem CID 67689366) has the molecular formula C17H18N8O5S and a molecular weight of 446.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide
PubChem CID67689366
Molecular FormulaC17H18N8O5S
Molecular Weight446.45 g/mol
Exact Mass446.11
IUPAC NameN-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide
SMILESNC(N)=NC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)N=C(N)N)c2)cc1
InChIInChI=1S/C17H18N8O5S/c18-15(19)23-13(26)9-4-6-12(7-5-9)31(29,30)25-17(28)22-11-3-1-2-10(8-11)14(27)24-16(20)21/h1-8H,(H2,22,25,28)(H4,18,19,23,26)(H4,20,21,24,27)
InChIKeyHUOHKEMRKNDEBV-UHFFFAOYSA-N
XLogP-0.98
TPSA238.21 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
CID 67689282
N-(diaminomethylidene)-3-(phenylcarbamoylamino)benzamide
CID 19422301
S-anilino N-[3-(diaminomethylidenecarbamoyl)phenyl]carbamothioate
CID 19422292
3-(benzenesulfonylcarbamoylamino)-N-methylbenzamide
CID 22564876
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 87975674
1-(3-acetylphenyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 2954248
1-[3-(benzenesulfonamido)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 146591354
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
CID 90890500
7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 23070388

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide (CID 67689366) is N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide is NC(N)=NC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)N=C(N)N)c2)cc1.
What is the InChIKey of N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide?
The InChIKey is HUOHKEMRKNDEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O5S/c18-15(19)23-13(26)9-4-6-12(7-5-9)31(29,30)25-17(28)22-11-3-1-2-10(8-11)14(27)24-16(20)21/h1-8H,(H2,22,25,28)(H4,18,19,23,26)(H4,20,21,24,27).
What are the key properties of N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide?
N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide has a molecular weight of 446.45 g/mol, XLogP of -0.98, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[[4-(diaminomethylidenecarbamoyl)phenyl]sulfonylcarbamoylamino]benzamide is sourced from PubChem (CID 67689366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).