2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid

C16H22N2O4S — CID 68718250

IUPAC2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid
SMILESO=C(O)C(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4S/c19-16(20)15(11-13-7-3-1-4-8-13)17-12-18-23(21,22)14-9-5-2-6-10-14/h2,5-6,9-10,12-13,15H,1,3-4,7-8,11H2,(H,17,18)(H,19,20)
InChIKeyUDWTWHXMQRLBIG-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.42
Rot. Bonds7

About 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid

2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid (PubChem CID 68718250) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid
PubChem CID68718250
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid
SMILESO=C(O)C(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H22N2O4S/c19-16(20)15(11-13-7-3-1-4-8-13)17-12-18-23(21,22)14-9-5-2-6-10-14/h2,5-6,9-10,12-13,15H,1,3-4,7-8,11H2,(H,17,18)(H,19,20)
InChIKeyUDWTWHXMQRLBIG-UHFFFAOYSA-N
XLogP2.42
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid?
The IUPAC name of 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid (CID 68718250) is 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid.
What is the SMILES notation for 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid?
The canonical SMILES for 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid is O=C(O)C(CC1CCCCC1)/N=C/NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid?
The InChIKey is UDWTWHXMQRLBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-16(20)15(11-13-7-3-1-4-8-13)17-12-18-23(21,22)14-9-5-2-6-10-14/h2,5-6,9-10,12-13,15H,1,3-4,7-8,11H2,(H,17,18)(H,19,20).
What are the key properties of 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid?
2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid has a molecular weight of 338.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamidomethylideneamino)-3-cyclohexylpropanoic acid is sourced from PubChem (CID 68718250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).