N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide

C22H17NO4S — CID 171716746

IUPACN-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide
SMILESO=c1oc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc2ccccc12
InChIInChI=1S/C22H17NO4S/c24-22-20-9-5-4-8-18(20)14-21(27-22)17-10-12-19(13-11-17)28(25,26)23-15-16-6-2-1-3-7-16/h1-14,23H,15H2
InChIKeyVBULFDARTZNYDY-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.94
Rot. Bonds5

About N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide

N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide (PubChem CID 171716746) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide
PubChem CID171716746
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC NameN-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide
SMILESO=c1oc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc2ccccc12
InChIInChI=1S/C22H17NO4S/c24-22-20-9-5-4-8-18(20)14-21(27-22)17-10-12-19(13-11-17)28(25,26)23-15-16-6-2-1-3-7-16/h1-14,23H,15H2
InChIKeyVBULFDARTZNYDY-UHFFFAOYSA-N
XLogP3.94
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide (CID 171716746) is N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide is O=c1oc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc2ccccc12.
What is the InChIKey of N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide?
The InChIKey is VBULFDARTZNYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-22-20-9-5-4-8-18(20)14-21(27-22)17-10-12-19(13-11-17)28(25,26)23-15-16-6-2-1-3-7-16/h1-14,23H,15H2.
What are the key properties of N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide?
N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide is sourced from PubChem (CID 171716746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).