N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide

C21H15ClN4O3S — CID 11568349

IUPACN-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cc3c(=O)[nH]n(Cc4ccccc4)c3cc2Cl)c1
InChIInChI=1S/C21H15ClN4O3S/c22-18-11-20-17(21(27)24-26(20)13-14-5-2-1-3-6-14)10-19(18)25-30(28,29)16-8-4-7-15(9-16)12-23/h1-11,25H,13H2,(H,24,27)
InChIKeyBLGJEHASWZTBBD-UHFFFAOYSA-N
MW438.90 g/mol
LogP3.70
Rot. Bonds5

About N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide

N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide (PubChem CID 11568349) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide
PubChem CID11568349
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC NameN-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2cc3c(=O)[nH]n(Cc4ccccc4)c3cc2Cl)c1
InChIInChI=1S/C21H15ClN4O3S/c22-18-11-20-17(21(27)24-26(20)13-14-5-2-1-3-6-14)10-19(18)25-30(28,29)16-8-4-7-15(9-16)12-23/h1-11,25H,13H2,(H,24,27)
InChIKeyBLGJEHASWZTBBD-UHFFFAOYSA-N
XLogP3.70
TPSA107.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-3-oxo-2H-indazol-5-yl)-3-phenoxybenzenesulfonamide
CID 11691332
N-(2-chloro-4-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 64786986
2,3-dichloro-N-[6-chloro-3-oxo-1-(pyridin-2-ylmethyl)-2H-indazol-5-yl]benzenesulfonamide
CID 68833285
N-(3-chloro-2-methylphenyl)-3-cyanobenzenesulfonamide
CID 7938773
3-cyano-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]benzenesulfonamide
CID 35543957
3-cyano-N-(2-iodophenyl)benzenesulfonamide
CID 7938667
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 164863478
N-(2-chloro-4-cyanophenyl)-3-hydroxybenzenesulfonamide
CID 107809240
N-(5-chloro-4-fluoro-2-hydroxyphenyl)-3-cyanobenzenesulfonamide
CID 82722836
3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 62815564
3-cyano-N-(2,3-difluorophenyl)benzenesulfonamide
CID 47336983
N-(2-bromo-5-methylphenyl)-3-cyanobenzenesulfonamide
CID 82705509

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide?
The IUPAC name of N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide (CID 11568349) is N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide?
The canonical SMILES for N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2cc3c(=O)[nH]n(Cc4ccccc4)c3cc2Cl)c1.
What is the InChIKey of N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide?
The InChIKey is BLGJEHASWZTBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c22-18-11-20-17(21(27)24-26(20)13-14-5-2-1-3-6-14)10-19(18)25-30(28,29)16-8-4-7-15(9-16)12-23/h1-11,25H,13H2,(H,24,27).
What are the key properties of N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide?
N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide has a molecular weight of 438.90 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-6-chloro-3-oxo-2H-indazol-5-yl)-3-cyanobenzenesulfonamide is sourced from PubChem (CID 11568349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).