[[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate

C17H19N3O5S — CID 2219895

IUPAC[[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate
SMILESCOc1ccc(C(N)=NOC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19N3O5S/c1-20(26(22,23)15-6-4-3-5-7-15)12-16(21)25-19-17(18)13-8-10-14(24-2)11-9-13/h3-11H,12H2,1-2H3,(H2,18,19)
InChIKeyDQRTXMJEROQZKO-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.18
Rot. Bonds7

About [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate

[[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate (PubChem CID 2219895) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate.

Molecular Properties

Compound Name[[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate
PubChem CID2219895
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name[[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate
SMILESCOc1ccc(C(N)=NOC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19N3O5S/c1-20(26(22,23)15-6-4-3-5-7-15)12-16(21)25-19-17(18)13-8-10-14(24-2)11-9-13/h3-11H,12H2,1-2H3,(H2,18,19)
InChIKeyDQRTXMJEROQZKO-UHFFFAOYSA-N
XLogP1.18
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.18
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

(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
2-[benzenesulfonyl(methyl)amino]-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 46422875
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 2911615
methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
CID 38886752
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(N-methylanilino)ethyl]acetamide
CID 100589399
2-phenylethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 55539189
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
CID 135432059

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate?
The IUPAC name of [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate (CID 2219895) is [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate.
What is the SMILES notation for [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate?
The canonical SMILES for [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate is COc1ccc(C(N)=NOC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate?
The InChIKey is DQRTXMJEROQZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-20(26(22,23)15-6-4-3-5-7-15)12-16(21)25-19-17(18)13-8-10-14(24-2)11-9-13/h3-11H,12H2,1-2H3,(H2,18,19).
What are the key properties of [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate?
[[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate has a molecular weight of 377.42 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-methoxyphenyl)methylidene]amino] 2-[benzenesulfonyl(methyl)amino]acetate is sourced from PubChem (CID 2219895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).