[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate

C15H19N3O7S2 — CID 173271217

IUPAC[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate
SMILESCCS(=O)(=O)c1cccc2c1OCCC(C(=O)NC(N)=NOS(C)(=O)=O)=C2
InChIInChI=1S/C15H19N3O7S2/c1-3-27(22,23)12-6-4-5-10-9-11(7-8-24-13(10)12)14(19)17-15(16)18-25-26(2,20)21/h4-6,9H,3,7-8H2,1-2H3,(H3,16,17,18,19)
InChIKeyKLNKWMZSMVDEJA-UHFFFAOYSA-N
MW417.47 g/mol
LogP-0.03
Rot. Bonds5

About [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate

[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate (PubChem CID 173271217) has the molecular formula C15H19N3O7S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate
PubChem CID173271217
Molecular FormulaC15H19N3O7S2
Molecular Weight417.47 g/mol
Exact Mass417.07
IUPAC Name[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate
SMILESCCS(=O)(=O)c1cccc2c1OCCC(C(=O)NC(N)=NOS(C)(=O)=O)=C2
InChIInChI=1S/C15H19N3O7S2/c1-3-27(22,23)12-6-4-5-10-9-11(7-8-24-13(10)12)14(19)17-15(16)18-25-26(2,20)21/h4-6,9H,3,7-8H2,1-2H3,(H3,16,17,18,19)
InChIKeyKLNKWMZSMVDEJA-UHFFFAOYSA-N
XLogP-0.03
TPSA154.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 5-0.03
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'}

Analyze [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate with MolForge

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Related Compounds

methyl 4-[2-(diaminomethylideneamino)oxysulfonylacetyl]-2,3-dihydro-1-benzoxepine-9-carboxylate
CID 57143223
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
methyl N-[4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-yl]carbamate
CID 54505187
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
9-N-(2-aminoethyl)-4-N-(diaminomethylidene)-2,3-dihydro-1-benzoxepine-4,9-dicarboxamide
CID 18319563
[[amino-(1-benzothiophene-2-carbonylamino)methylidene]amino] methanesulfonate
CID 136652635
N-(diaminomethylidene)-9-ethanethioyl-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 54332937
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 73437182
N-(diaminomethylidene)-9-pyrrolidin-1-yl-2,3-dihydro-1-benzoxepine-4-carboxamide;dihydrochloride
CID 70122142
ethane;(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate;naphthalene
CID 90811602
(4-methylsulfonyloxyiminopentan-2-ylideneamino) methanesulfonate
CID 59115213

Frequently Asked Questions

What is the IUPAC name of [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate?
The IUPAC name of [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate (CID 173271217) is [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate.
What is the SMILES notation for [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate?
The canonical SMILES for [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate is CCS(=O)(=O)c1cccc2c1OCCC(C(=O)NC(N)=NOS(C)(=O)=O)=C2.
What is the InChIKey of [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate?
The InChIKey is KLNKWMZSMVDEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S2/c1-3-27(22,23)12-6-4-5-10-9-11(7-8-24-13(10)12)14(19)17-15(16)18-25-26(2,20)21/h4-6,9H,3,7-8H2,1-2H3,(H3,16,17,18,19).
What are the key properties of [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate?
[[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate has a molecular weight of 417.47 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[(9-ethylsulfonyl-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]methylidene]amino] methanesulfonate is sourced from PubChem (CID 173271217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).