N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide

C16H17NO4S — CID 94763177

IUPACN-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(C=O)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12(2)21-16-9-8-13(11-18)10-15(16)17-22(19,20)14-6-4-3-5-7-14/h3-12,17H,1-2H3
InChIKeyOFMLPLUGUCUNNY-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.09
Rot. Bonds6

About N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide

N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide (PubChem CID 94763177) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide
PubChem CID94763177
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC NameN-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(C=O)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO4S/c1-12(2)21-16-9-8-13(11-18)10-15(16)17-22(19,20)14-6-4-3-5-7-14/h3-12,17H,1-2H3
InChIKeyOFMLPLUGUCUNNY-UHFFFAOYSA-N
XLogP3.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide?
The IUPAC name of N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide (CID 94763177) is N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide?
The canonical SMILES for N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide is CC(C)Oc1ccc(C=O)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide?
The InChIKey is OFMLPLUGUCUNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12(2)21-16-9-8-13(11-18)10-15(16)17-22(19,20)14-6-4-3-5-7-14/h3-12,17H,1-2H3.
What are the key properties of N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide?
N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-formyl-2-propan-2-yloxyphenyl)benzenesulfonamide is sourced from PubChem (CID 94763177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).