N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide

C37H31Cl2FN4O5S — CID 164945464

IUPACN-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(NC(=O)Cc3ccccc3Cl)cc3c2c(Cl)nn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C37H31Cl2FN4O5S/c1-48-30-15-7-24(8-16-30)22-43(23-25-9-17-31(49-2)18-10-25)50(46,47)34-21-28(41-35(45)19-26-5-3-4-6-32(26)38)20-33-36(34)37(39)42-44(33)29-13-11-27(40)12-14-29/h3-18,20-21H,19,22-23H2,1-2H3,(H,41,45)
InChIKeyZCBXYBRDMALOOG-UHFFFAOYSA-N
MW733.65 g/mol
LogP8.06
Rot. Bonds12

About N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide

N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide (PubChem CID 164945464) has the molecular formula C37H31Cl2FN4O5S and a molecular weight of 733.65 g/mol. Its IUPAC name is N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide
PubChem CID164945464
Molecular FormulaC37H31Cl2FN4O5S
Molecular Weight733.65 g/mol
Exact Mass732.14
IUPAC NameN-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(NC(=O)Cc3ccccc3Cl)cc3c2c(Cl)nn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C37H31Cl2FN4O5S/c1-48-30-15-7-24(8-16-30)22-43(23-25-9-17-31(49-2)18-10-25)50(46,47)34-21-28(41-35(45)19-26-5-3-4-6-32(26)38)20-33-36(34)37(39)42-44(33)29-13-11-27(40)12-14-29/h3-18,20-21H,19,22-23H2,1-2H3,(H,41,45)
InChIKeyZCBXYBRDMALOOG-UHFFFAOYSA-N
XLogP8.06
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.65
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide?
The IUPAC name of N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide (CID 164945464) is N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cc(NC(=O)Cc3ccccc3Cl)cc3c2c(Cl)nn3-c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide?
The InChIKey is ZCBXYBRDMALOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2FN4O5S/c1-48-30-15-7-24(8-16-30)22-43(23-25-9-17-31(49-2)18-10-25)50(46,47)34-21-28(41-35(45)19-26-5-3-4-6-32(26)38)20-33-36(34)37(39)42-44(33)29-13-11-27(40)12-14-29/h3-18,20-21H,19,22-23H2,1-2H3,(H,41,45).
What are the key properties of N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide?
N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide has a molecular weight of 733.65 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-chloro-1-(4-fluorophenyl)indazol-6-yl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 164945464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).