methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate

C15H17N3O7S — CID 57143223

IUPACmethyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1OCCC(C(=O)CS(=O)(=O)ON=C(N)N)=C2
InChIInChI=1S/C15H17N3O7S/c1-23-14(20)11-4-2-3-10-7-9(5-6-24-13(10)11)12(19)8-26(21,22)25-18-15(16)17/h2-4,7H,5-6,8H2,1H3,(H4,16,17,18)
InChIKeyQADYRSLZLSMEDK-UHFFFAOYSA-N
MW383.38 g/mol
LogP-0.26
Rot. Bonds6

About methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate

methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate (PubChem CID 57143223) has the molecular formula C15H17N3O7S and a molecular weight of 383.38 g/mol. Its IUPAC name is methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
PubChem CID57143223
Molecular FormulaC15H17N3O7S
Molecular Weight383.38 g/mol
Exact Mass383.08
IUPAC Namemethyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
SMILESCOC(=O)c1cccc2c1OCCC(C(=O)CS(=O)(=O)ON=C(N)N)=C2
InChIInChI=1S/C15H17N3O7S/c1-23-14(20)11-4-2-3-10-7-9(5-6-24-13(10)11)12(19)8-26(21,22)25-18-15(16)17/h2-4,7H,5-6,8H2,1H3,(H4,16,17,18)
InChIKeyQADYRSLZLSMEDK-UHFFFAOYSA-N
XLogP-0.26
TPSA160.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54332937
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 73437182
[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate
CID 173271217
9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
CID 18319563
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
CID 54505187
methyl 4-oxo-2,3-dihydrochromene-8-carboxylate
CID 122362508
N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
methyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 130045390
N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
CID 70122142

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate?
The IUPAC name of methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate (CID 57143223) is methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate.
What is the SMILES notation for methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate?
The canonical SMILES for methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate is COC(=O)c1cccc2c1OCCC(C(=O)CS(=O)(=O)ON=C(N)N)=C2.
What is the InChIKey of methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate?
The InChIKey is QADYRSLZLSMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O7S/c1-23-14(20)11-4-2-3-10-7-9(5-6-24-13(10)11)12(19)8-26(21,22)25-18-15(16)17/h2-4,7H,5-6,8H2,1H3,(H4,16,17,18).
What are the key properties of methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate?
methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate has a molecular weight of 383.38 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate is sourced from PubChem (CID 57143223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).