4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide

C35H25Cl2N5O3S2 — CID 11262540

IUPAC4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(SCc2ccccc2)cc1Cl
InChIInChI=1S/C35H25Cl2N5O3S2/c36-26-16-18-27(19-17-26)38-34(43)28-20-31(30(21-29(28)37)46-22-23-10-4-1-5-11-23)47(44,45)42-35-39-32(24-12-6-2-7-13-24)33(40-41-35)25-14-8-3-9-15-25/h1-21H,22H2,(H,38,43)(H,39,41,42)
InChIKeyDSQJLYQTDWUCFV-UHFFFAOYSA-N
MW698.66 g/mol
LogP8.86
Rot. Bonds10

About 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide

4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide (PubChem CID 11262540) has the molecular formula C35H25Cl2N5O3S2 and a molecular weight of 698.66 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide
PubChem CID11262540
Molecular FormulaC35H25Cl2N5O3S2
Molecular Weight698.66 g/mol
Exact Mass697.08
IUPAC Name4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(SCc2ccccc2)cc1Cl
InChIInChI=1S/C35H25Cl2N5O3S2/c36-26-16-18-27(19-17-26)38-34(43)28-20-31(30(21-29(28)37)46-22-23-10-4-1-5-11-23)47(44,45)42-35-39-32(24-12-6-2-7-13-24)33(40-41-35)25-14-8-3-9-15-25/h1-21H,22H2,(H,38,43)(H,39,41,42)
InChIKeyDSQJLYQTDWUCFV-UHFFFAOYSA-N
XLogP8.86
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(4-methylquinazolin-2-yl)sulfamoyl]benzamide
CID 134693596
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
potassium [2-benzylsulfanyl-4-chloro-5-[(4-fluorophenyl)carbamoyl]phenyl]sulfonyl-cyanoazanide
CID 23715654
acetic acid;2,4-dichloro-5-[(4-chlorophenyl)sulfamoyl]-N-phenylbenzamide
CID 90484937
4-benzylsulfanyl-2-chloro-5-[(4-oxo-3H-quinazolin-2-yl)sulfamoyl]benzamide
CID 135932081
2-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 92675622
2,4-dichloro-N-phenyl-5-(pyridin-3-ylsulfamoyl)benzamide
CID 2996026
2,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1010695
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(4-chlorophenyl)benzamide
CID 11164561
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,5-dichlorobenzamide
CID 26899296
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 69208285
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide?
The IUPAC name of 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide (CID 11262540) is 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide.
What is the SMILES notation for 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide?
The canonical SMILES for 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide is O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(SCc2ccccc2)cc1Cl.
What is the InChIKey of 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide?
The InChIKey is DSQJLYQTDWUCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25Cl2N5O3S2/c36-26-16-18-27(19-17-26)38-34(43)28-20-31(30(21-29(28)37)46-22-23-10-4-1-5-11-23)47(44,45)42-35-39-32(24-12-6-2-7-13-24)33(40-41-35)25-14-8-3-9-15-25/h1-21H,22H2,(H,38,43)(H,39,41,42).
What are the key properties of 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide?
4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide has a molecular weight of 698.66 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-chloro-N-(4-chlorophenyl)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]benzamide is sourced from PubChem (CID 11262540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).