[4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid

C21H23NO5S — CID 23161122

IUPAC[4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)O)CCC(=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO5S/c1-27-19-9-5-8-18(15-19)21(20(23)22-28(24,25)26)12-10-17(11-13-21)14-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,22,23)(H,24,25,26)/b17-14-
InChIKeyHNCUTIRRSLRAED-VKAVYKQESA-N
MW401.48 g/mol
LogP3.51
Rot. Bonds5

About [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid

[4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid (PubChem CID 23161122) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid.

Molecular Properties

Compound Name[4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid
PubChem CID23161122
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)O)CCC(=Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H23NO5S/c1-27-19-9-5-8-18(15-19)21(20(23)22-28(24,25)26)12-10-17(11-13-21)14-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,22,23)(H,24,25,26)/b17-14-
InChIKeyHNCUTIRRSLRAED-VKAVYKQESA-N
XLogP3.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid?
The IUPAC name of [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid (CID 23161122) is [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid.
What is the SMILES notation for [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid?
The canonical SMILES for [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid is COc1cccc(C2(C(=O)NS(=O)(=O)O)CCC(=Cc3ccccc3)CC2)c1.
What is the InChIKey of [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid?
The InChIKey is HNCUTIRRSLRAED-VKAVYKQESA-N. The full InChI is InChI=1S/C21H23NO5S/c1-27-19-9-5-8-18(15-19)21(20(23)22-28(24,25)26)12-10-17(11-13-21)14-16-6-3-2-4-7-16/h2-9,14-15H,10-13H2,1H3,(H,22,23)(H,24,25,26)/b17-14-.
What are the key properties of [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid?
[4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid has a molecular weight of 401.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzylidene-1-(3-methoxyphenyl)cyclohexanecarbonyl]sulfamic acid is sourced from PubChem (CID 23161122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).