5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide

C39H32ClN3O6S2 — CID 167847698

IUPAC5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4c(s3)Cc3cc(-c5ccc(OC)c(OC)c5)ccc3-4)c2)cc1
InChIInChI=1S/C39H32ClN3O6S2/c1-47-29-13-11-28(12-14-29)43(23-24-7-5-4-6-8-24)51(45,46)30-15-17-33(40)32(22-30)38(44)42-39-41-37-31-16-9-25(19-27(31)21-36(37)50-39)26-10-18-34(48-2)35(20-26)49-3/h4-20,22H,21,23H2,1-3H3,(H,41,42,44)
InChIKeyPAPXIKJXKJMRJF-UHFFFAOYSA-N
MW738.29 g/mol
LogP8.71
Rot. Bonds11

About 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide

5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide (PubChem CID 167847698) has the molecular formula C39H32ClN3O6S2 and a molecular weight of 738.29 g/mol. Its IUPAC name is 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide
PubChem CID167847698
Molecular FormulaC39H32ClN3O6S2
Molecular Weight738.29 g/mol
Exact Mass737.14
IUPAC Name5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4c(s3)Cc3cc(-c5ccc(OC)c(OC)c5)ccc3-4)c2)cc1
InChIInChI=1S/C39H32ClN3O6S2/c1-47-29-13-11-28(12-14-29)43(23-24-7-5-4-6-8-24)51(45,46)30-15-17-33(40)32(22-30)38(44)42-39-41-37-31-16-9-25(19-27(31)21-36(37)50-39)26-10-18-34(48-2)35(20-26)49-3/h4-20,22H,21,23H2,1-3H3,(H,41,42,44)
InChIKeyPAPXIKJXKJMRJF-UHFFFAOYSA-N
XLogP8.71
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.29
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[benzyl(methyl)sulfamoyl]-2-chloro-N-(2,5-dimethoxyphenyl)benzamide
CID 4801481
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100688020
N-benzyl-4-chloro-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021764
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)-N-methylacetamide
CID 100791352
N-benzyl-2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 17446439
4-[benzyl(methylsulfonyl)amino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100729465
N-(4-acetyl-1,3-thiazol-2-yl)-2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 55435213
N-(3,4-dichlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 1295229
N-benzyl-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-sulfonamide
CID 56587385
4-amino-N-benzyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 100591331
2-fluoro-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 1209992

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide?
The IUPAC name of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide (CID 167847698) is 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide.
What is the SMILES notation for 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide?
The canonical SMILES for 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide is COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nc4c(s3)Cc3cc(-c5ccc(OC)c(OC)c5)ccc3-4)c2)cc1.
What is the InChIKey of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide?
The InChIKey is PAPXIKJXKJMRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32ClN3O6S2/c1-47-29-13-11-28(12-14-29)43(23-24-7-5-4-6-8-24)51(45,46)30-15-17-33(40)32(22-30)38(44)42-39-41-37-31-16-9-25(19-27(31)21-36(37)50-39)26-10-18-34(48-2)35(20-26)49-3/h4-20,22H,21,23H2,1-3H3,(H,41,42,44).
What are the key properties of 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide?
5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide has a molecular weight of 738.29 g/mol, XLogP of 8.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chloro-N-[6-(3,4-dimethoxyphenyl)-4H-indeno[1,2-d][1,3]thiazol-2-yl]benzamide is sourced from PubChem (CID 167847698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).