methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate

C8H8ClN3O5S — CID 10541776

IUPACmethyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate
SMILESCO/C(N)=N/S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H8ClN3O5S/c1-17-8(10)11-18(15,16)5-2-3-7(12(13)14)6(9)4-5/h2-4H,1H3,(H2,10,11)
InChIKeyWANQPNPHZKQJLR-UHFFFAOYSA-N
MW293.69 g/mol
LogP0.90
Rot. Bonds3

About methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate

methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate (PubChem CID 10541776) has the molecular formula C8H8ClN3O5S and a molecular weight of 293.69 g/mol. Its IUPAC name is methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate.

Molecular Properties

Compound Namemethyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate
PubChem CID10541776
Molecular FormulaC8H8ClN3O5S
Molecular Weight293.69 g/mol
Exact Mass292.99
IUPAC Namemethyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate
SMILESCO/C(N)=N/S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C8H8ClN3O5S/c1-17-8(10)11-18(15,16)5-2-3-7(12(13)14)6(9)4-5/h2-4H,1H3,(H2,10,11)
InChIKeyWANQPNPHZKQJLR-UHFFFAOYSA-N
XLogP0.90
TPSA124.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.69
LogP ≤ 50.90
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'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
CID 5363591
3-chloro-N-(1-cyclohexylethyl)-4-nitrobenzenesulfonamide
CID 167339915
2-chloro-N-[4-(diaminomethylideneamino)sulfonyl-2-nitrophenyl]acetamide
CID 16761096
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
2-[(4-chloro-3-nitrophenyl)sulfonylamino]oxyacetamide
CID 112673489
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
3-chloro-4-nitroaniline;N-(3-chloro-4-nitrophenyl)methanesulfonamide
CID 161191303
[(4-chloro-3-nitrophenyl)sulfonylamino]thiourea
CID 65214693
1-chloro-2-nitrobenzene;methanol
CID 157371441
2-(3-chloro-4-nitrophenoxy)butanamide
CID 62899545

Frequently Asked Questions

What is the IUPAC name of methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate?
The IUPAC name of methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate (CID 10541776) is methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate.
What is the SMILES notation for methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate?
The canonical SMILES for methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate is CO/C(N)=N/S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate?
The InChIKey is WANQPNPHZKQJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O5S/c1-17-8(10)11-18(15,16)5-2-3-7(12(13)14)6(9)4-5/h2-4H,1H3,(H2,10,11).
What are the key properties of methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate?
methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate has a molecular weight of 293.69 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-chloro-4-nitrophenyl)sulfonylcarbamimidate is sourced from PubChem (CID 10541776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).