(E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide

C17H19N5O6S — CID 89335406

IUPAC(E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(N)c2ccc(/C=C/C(=O)N(N)N=O)cc2)cc1OC
InChIInChI=1S/C17H19N5O6S/c1-27-15-9-8-14(11-16(15)28-2)29(25,26)22(19)13-6-3-12(4-7-13)5-10-17(23)21(18)20-24/h3-11H,18-19H2,1-2H3/b10-5+
InChIKeyVSBBMWCYFQIPJU-BJMVGYQFSA-N
MW421.44 g/mol
LogP1.17
Rot. Bonds8

About (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide

(E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide (PubChem CID 89335406) has the molecular formula C17H19N5O6S and a molecular weight of 421.44 g/mol. Its IUPAC name is (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide
PubChem CID89335406
Molecular FormulaC17H19N5O6S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name(E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide
SMILESCOc1ccc(S(=O)(=O)N(N)c2ccc(/C=C/C(=O)N(N)N=O)cc2)cc1OC
InChIInChI=1S/C17H19N5O6S/c1-27-15-9-8-14(11-16(15)28-2)29(25,26)22(19)13-6-3-12(4-7-13)5-10-17(23)21(18)20-24/h3-11H,18-19H2,1-2H3/b10-5+
InChIKeyVSBBMWCYFQIPJU-BJMVGYQFSA-N
XLogP1.17
TPSA157.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide?
The IUPAC name of (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide (CID 89335406) is (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide.
What is the SMILES notation for (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide?
The canonical SMILES for (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide is COc1ccc(S(=O)(=O)N(N)c2ccc(/C=C/C(=O)N(N)N=O)cc2)cc1OC.
What is the InChIKey of (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide?
The InChIKey is VSBBMWCYFQIPJU-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H19N5O6S/c1-27-15-9-8-14(11-16(15)28-2)29(25,26)22(19)13-6-3-12(4-7-13)5-10-17(23)21(18)20-24/h3-11H,18-19H2,1-2H3/b10-5+.
What are the key properties of (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide?
(E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide has a molecular weight of 421.44 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-amino-3-[4-[amino-(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-N-nitrosoprop-2-enamide is sourced from PubChem (CID 89335406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).