[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate

C16H16N2O5S — CID 4526677

IUPAC[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ON=C(N)CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O5S/c1-22-13-7-5-6-12(10-13)16(19)23-18-15(17)11-24(20,21)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H2,17,18)
InChIKeyWWEKSHDKMHRIPB-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.60
Rot. Bonds6

About [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate

[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate (PubChem CID 4526677) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate.

Molecular Properties

Compound Name[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate
PubChem CID4526677
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)ON=C(N)CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O5S/c1-22-13-7-5-6-12(10-13)16(19)23-18-15(17)11-24(20,21)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H2,17,18)
InChIKeyWWEKSHDKMHRIPB-UHFFFAOYSA-N
XLogP1.60
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3-methoxybenzoate
CID 4210314
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CID 40528949
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
2-(4-methoxyphenyl)sulfonyl-1-phenylethanone
CID 10334404
N-[2-(3-methoxyphenyl)-2-oxoethyl]benzenesulfonamide
CID 94317245
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
[4-[4-(3-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 3-methoxybenzoate
CID 988900
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
1-(4-bromophenyl)-2-(3-methoxyphenyl)sulfonylethanone
CID 64641583

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate?
The IUPAC name of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate (CID 4526677) is [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate.
What is the SMILES notation for [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate?
The canonical SMILES for [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate is COc1cccc(C(=O)ON=C(N)CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate?
The InChIKey is WWEKSHDKMHRIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-22-13-7-5-6-12(10-13)16(19)23-18-15(17)11-24(20,21)14-8-3-2-4-9-14/h2-10H,11H2,1H3,(H2,17,18).
What are the key properties of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate?
[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate has a molecular weight of 348.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate is sourced from PubChem (CID 4526677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).