N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide

C31H25N3O6S2 — CID 70205395

IUPACN-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(NS(=O)(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C31H25N3O6S2/c1-19-5-3-4-6-28(19)42(37,38)34-23-12-7-20(8-13-23)17-25-29(21-9-16-26-27(18-21)33-41-32-26)30(35)40-31(25,36)22-10-14-24(39-2)15-11-22/h3-16,18,34,36H,17H2,1-2H3
InChIKeyFHBQKIINMMOUOE-UHFFFAOYSA-N
MW599.69 g/mol
LogP5.21
Rot. Bonds8

About N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide

N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide (PubChem CID 70205395) has the molecular formula C31H25N3O6S2 and a molecular weight of 599.69 g/mol. Its IUPAC name is N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide
PubChem CID70205395
Molecular FormulaC31H25N3O6S2
Molecular Weight599.69 g/mol
Exact Mass599.12
IUPAC NameN-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(NS(=O)(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C31H25N3O6S2/c1-19-5-3-4-6-28(19)42(37,38)34-23-12-7-20(8-13-23)17-25-29(21-9-16-26-27(18-21)33-41-32-26)30(35)40-31(25,36)22-10-14-24(39-2)15-11-22/h3-16,18,34,36H,17H2,1-2H3
InChIKeyFHBQKIINMMOUOE-UHFFFAOYSA-N
XLogP5.21
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide (CID 70205395) is N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(NS(=O)(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide?
The InChIKey is FHBQKIINMMOUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O6S2/c1-19-5-3-4-6-28(19)42(37,38)34-23-12-7-20(8-13-23)17-25-29(21-9-16-26-27(18-21)33-41-32-26)30(35)40-31(25,36)22-10-14-24(39-2)15-11-22/h3-16,18,34,36H,17H2,1-2H3.
What are the key properties of N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide?
N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide has a molecular weight of 599.69 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 70205395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).