N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride

C9H10ClN3O4S — CID 12815764

IUPACN,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride
SMILESCN(C)/C(Cl)=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN3O4S/c1-12(2)9(10)11-18(16,17)8-5-3-4-7(6-8)13(14)15/h3-6H,1-2H3/b11-9+
InChIKeyWWLIGXINORJTAD-PKNBQFBNSA-N
MW291.72 g/mol
LogP1.44
Rot. Bonds3

About N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride

N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride (PubChem CID 12815764) has the molecular formula C9H10ClN3O4S and a molecular weight of 291.72 g/mol. Its IUPAC name is N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride.

Molecular Properties

Compound NameN,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride
PubChem CID12815764
Molecular FormulaC9H10ClN3O4S
Molecular Weight291.72 g/mol
Exact Mass291.01
IUPAC NameN,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride
SMILESCN(C)/C(Cl)=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN3O4S/c1-12(2)9(10)11-18(16,17)8-5-3-4-7(6-8)13(14)15/h3-6H,1-2H3/b11-9+
InChIKeyWWLIGXINORJTAD-PKNBQFBNSA-N
XLogP1.44
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.72
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

3-nitrobenzenesulfonic acid
CID 7387
N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665816
N'-(benzenesulfonyl)-N-methyl-N-(3-nitrophenyl)benzenecarboximidamide
CID 2906200
azane;3-nitrobenzenesulfonic acid
CID 158094440
silver 3-nitrobenzenesulfonate
CID 139842266
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 104626488
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride?
The IUPAC name of N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride (CID 12815764) is N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride.
What is the SMILES notation for N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride?
The canonical SMILES for N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride is CN(C)/C(Cl)=N/S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride?
The InChIKey is WWLIGXINORJTAD-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H10ClN3O4S/c1-12(2)9(10)11-18(16,17)8-5-3-4-7(6-8)13(14)15/h3-6H,1-2H3/b11-9+.
What are the key properties of N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride?
N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride has a molecular weight of 291.72 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(3-nitrophenyl)sulfonylcarbamimidoyl chloride is sourced from PubChem (CID 12815764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).