N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide

C14H13N5O5S — CID 2289055

IUPACN-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide
SMILESNC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N5O5S/c15-14(16)18-25(23,24)12-7-3-10(4-8-12)17-13(20)9-1-5-11(6-2-9)19(21)22/h1-8H,(H,17,20)(H4,15,16,18)
InChIKeyJNMIDMIEOOIRTB-UHFFFAOYSA-N
MW363.36 g/mol
LogP0.81
Rot. Bonds5

About N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide

N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide (PubChem CID 2289055) has the molecular formula C14H13N5O5S and a molecular weight of 363.36 g/mol. Its IUPAC name is N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide
PubChem CID2289055
Molecular FormulaC14H13N5O5S
Molecular Weight363.36 g/mol
Exact Mass363.06
IUPAC NameN-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide
SMILESNC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H13N5O5S/c15-14(16)18-25(23,24)12-7-3-10(4-8-12)17-13(20)9-1-5-11(6-2-9)19(21)22/h1-8H,(H,17,20)(H4,15,16,18)
InChIKeyJNMIDMIEOOIRTB-UHFFFAOYSA-N
XLogP0.81
TPSA170.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
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N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
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4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
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Frequently Asked Questions

What is the IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide (CID 2289055) is N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide is NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide?
The InChIKey is JNMIDMIEOOIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O5S/c15-14(16)18-25(23,24)12-7-3-10(4-8-12)17-13(20)9-1-5-11(6-2-9)19(21)22/h1-8H,(H,17,20)(H4,15,16,18).
What are the key properties of N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide?
N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide has a molecular weight of 363.36 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diaminomethylideneamino)sulfonylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 2289055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).