[(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate

C9H8Cl2N2O4S — CID 119028583

IUPAC[(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate
SMILESN/C(=N\OC(=O)CCl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl2N2O4S/c10-5-8(14)17-13-9(12)18(15,16)7-3-1-6(11)2-4-7/h1-4H,5H2,(H2,12,13)
InChIKeyWMHMJGVWJKEKBL-UHFFFAOYSA-N
MW311.15 g/mol
LogP1.13
Rot. Bonds3

About [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate

[(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate (PubChem CID 119028583) has the molecular formula C9H8Cl2N2O4S and a molecular weight of 311.15 g/mol. Its IUPAC name is [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate.

Molecular Properties

Compound Name[(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate
PubChem CID119028583
Molecular FormulaC9H8Cl2N2O4S
Molecular Weight311.15 g/mol
Exact Mass309.96
IUPAC Name[(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate
SMILESN/C(=N\OC(=O)CCl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C9H8Cl2N2O4S/c10-5-8(14)17-13-9(12)18(15,16)7-3-1-6(11)2-4-7/h1-4H,5H2,(H2,12,13)
InChIKeyWMHMJGVWJKEKBL-UHFFFAOYSA-N
XLogP1.13
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[chloro-(2-chlorophenyl)methylidene]amino] 2-chloroacetate
CID 21439652
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
[(Z)-[amino-[3-(4-chlorophenyl)-3-fluorocyclobutyl]methylidene]amino] 2-chloroacetate;ethane
CID 142421482
3-(4-chlorophenyl)sulfonylbut-3-enylcarbamic acid
CID 146198405
[(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 134101638
[(Z)-[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 42555577
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
(propan-2-ylideneamino) 2-chloroacetate
CID 11744797
1-chloro-4-(dichloromethylsulfonyl)benzene
CID 759446
4-chlorobenzenesulfonic acid;hydrazine
CID 157127100

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate?
The IUPAC name of [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate (CID 119028583) is [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate.
What is the SMILES notation for [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate?
The canonical SMILES for [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate is N/C(=N\OC(=O)CCl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate?
The InChIKey is WMHMJGVWJKEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O4S/c10-5-8(14)17-13-9(12)18(15,16)7-3-1-6(11)2-4-7/h1-4H,5H2,(H2,12,13).
What are the key properties of [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate?
[(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate has a molecular weight of 311.15 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-chlorophenyl)sulfonylmethylidene]amino] 2-chloroacetate is sourced from PubChem (CID 119028583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).