N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide

C14H13N3O4S — CID 10829426

IUPACN'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide
SMILESCS(=O)(=O)c1ccc(/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O4S/c1-22(20,21)13-7-5-11(6-8-13)16-14(15)10-3-2-4-12(9-10)17(18)19/h2-9H,1H3,(H2,15,16)
InChIKeyYZAOPELKHZRINC-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.04
Rot. Bonds4

About N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide

N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide (PubChem CID 10829426) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide
PubChem CID10829426
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC NameN'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide
SMILESCS(=O)(=O)c1ccc(/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O4S/c1-22(20,21)13-7-5-11(6-8-13)16-14(15)10-3-2-4-12(9-10)17(18)19/h2-9H,1H3,(H2,15,16)
InChIKeyYZAOPELKHZRINC-UHFFFAOYSA-N
XLogP2.04
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-3-nitrobenzamide
CID 122208395
2-(3-methylsulfonylphenyl)guanidine;nitric acid
CID 67269255
2-(3-nitrophenyl)guanidine
CID 15667866
1-(3-nitrophenyl)ethenol
CID 12600881
1-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
N-[2-methylsulfonyl-1-(3-nitrophenyl)propylidene]hydroxylamine
CID 131849888
(Z)-2-hydrazinyl-1-(3-nitrophenyl)prop-1-en-1-amine
CID 165401758
2-methyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665788
CID 174796132
CID 174796132
2-methoxy-N'-(4-methylsulfonylphenyl)benzenecarboximidamide
CID 10614468

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide (CID 10829426) is N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide is CS(=O)(=O)c1ccc(/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide?
The InChIKey is YZAOPELKHZRINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-22(20,21)13-7-5-11(6-8-13)16-14(15)10-3-2-4-12(9-10)17(18)19/h2-9H,1H3,(H2,15,16).
What are the key properties of N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide?
N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide has a molecular weight of 319.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylsulfonylphenyl)-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 10829426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).