[3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid

C11H13N3O6S — CID 20643645

IUPAC[3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid
SMILESC=CC(=O)Nc1c(OC)cc(/N=N/S(=O)(=O)O)cc1OC
InChIInChI=1S/C11H13N3O6S/c1-4-10(15)12-11-8(19-2)5-7(6-9(11)20-3)13-14-21(16,17)18/h4-6H,1H2,2-3H3,(H,12,15)(H,16,17,18)/b14-13+
InChIKeyKRUDFMVQOJXRCX-BUHFOSPRSA-N
MW315.31 g/mol
LogP1.71
Rot. Bonds6

About [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid

[3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid (PubChem CID 20643645) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid.

Molecular Properties

Compound Name[3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid
PubChem CID20643645
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name[3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid
SMILESC=CC(=O)Nc1c(OC)cc(/N=N/S(=O)(=O)O)cc1OC
InChIInChI=1S/C11H13N3O6S/c1-4-10(15)12-11-8(19-2)5-7(6-9(11)20-3)13-14-21(16,17)18/h4-6H,1H2,2-3H3,(H,12,15)(H,16,17,18)/b14-13+
InChIKeyKRUDFMVQOJXRCX-BUHFOSPRSA-N
XLogP1.71
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 174817495
N-(7-bromo-2-methoxynaphthalen-1-yl)prop-2-enamide
CID 162527254
N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 881958
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
N-(5-methoxypyrimidin-4-yl)prop-2-enamide
CID 166406889
N-(4-hydroxy-2,6-dimethylphenyl)prop-2-enamide
CID 151343471
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167861168
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
N-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 139018845
N-[4-[(2,5-dimethoxyphenyl)methylsulfonyl]phenyl]prop-2-enamide
CID 161186562
N-[2,4,6-trimethoxy-3-[4-methoxy-3-(prop-2-ynylamino)phenyl]phenyl]prop-2-enamide
CID 140901091

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid?
The IUPAC name of [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid (CID 20643645) is [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid.
What is the SMILES notation for [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid?
The canonical SMILES for [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid is C=CC(=O)Nc1c(OC)cc(/N=N/S(=O)(=O)O)cc1OC.
What is the InChIKey of [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid?
The InChIKey is KRUDFMVQOJXRCX-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H13N3O6S/c1-4-10(15)12-11-8(19-2)5-7(6-9(11)20-3)13-14-21(16,17)18/h4-6H,1H2,2-3H3,(H,12,15)(H,16,17,18)/b14-13+.
What are the key properties of [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid?
[3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid has a molecular weight of 315.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-4-(prop-2-enoylamino)phenyl]iminosulfamic acid is sourced from PubChem (CID 20643645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).