N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide

C9H9ClFN3O4S — CID 70609113

IUPACN'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H9ClFN3O4S/c1-13(2)5-12-19(17,18)9-4-8(14(15)16)7(11)3-6(9)10/h3-5H,1-2H3
InChIKeyPXJZDCOIELZHSD-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.67
Rot. Bonds4

About N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide

N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 70609113) has the molecular formula C9H9ClFN3O4S and a molecular weight of 309.71 g/mol. Its IUPAC name is N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide
PubChem CID70609113
Molecular FormulaC9H9ClFN3O4S
Molecular Weight309.71 g/mol
Exact Mass309.00
IUPAC NameN'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H9ClFN3O4S/c1-13(2)5-12-19(17,18)9-4-8(14(15)16)7(11)3-6(9)10/h3-5H,1-2H3
InChIKeyPXJZDCOIELZHSD-UHFFFAOYSA-N
XLogP1.67
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.67
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide (CID 70609113) is N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide is CN(C)C=NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is PXJZDCOIELZHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN3O4S/c1-13(2)5-12-19(17,18)9-4-8(14(15)16)7(11)3-6(9)10/h3-5H,1-2H3.
What are the key properties of N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide?
N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 309.71 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-fluoro-5-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 70609113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).