N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide

C17H20N2O4S — CID 4572549

IUPACN-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide
SMILESCCCC(=NNS(=O)(=O)Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H20N2O4S/c1-2-6-16(15-10-9-14(20)11-17(15)21)18-19-24(22,23)12-13-7-4-3-5-8-13/h3-5,7-11,19-21H,2,6,12H2,1H3
InChIKeyOLHCFWHXNRMXLW-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.72
Rot. Bonds7

About N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide

N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide (PubChem CID 4572549) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide
PubChem CID4572549
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC NameN-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide
SMILESCCCC(=NNS(=O)(=O)Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H20N2O4S/c1-2-6-16(15-10-9-14(20)11-17(15)21)18-19-24(22,23)12-13-7-4-3-5-8-13/h3-5,7-11,19-21H,2,6,12H2,1H3
InChIKeyOLHCFWHXNRMXLW-UHFFFAOYSA-N
XLogP2.72
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide (CID 4572549) is N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide is CCCC(=NNS(=O)(=O)Cc1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide?
The InChIKey is OLHCFWHXNRMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-2-6-16(15-10-9-14(20)11-17(15)21)18-19-24(22,23)12-13-7-4-3-5-8-13/h3-5,7-11,19-21H,2,6,12H2,1H3.
What are the key properties of N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide?
N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide has a molecular weight of 348.42 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dihydroxyphenyl)butylideneamino]-1-phenylmethanesulfonamide is sourced from PubChem (CID 4572549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).