4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide

C18H18Cl2N4O2S — CID 3011196

IUPAC4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide
SMILESCC(C)=CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIInChI=1S/C18H18Cl2N4O2S/c1-11(2)7-8-21-16-10-13(9-15-17(16)22-23-18(15)20)24-27(25,26)14-5-3-12(19)4-6-14/h3-7,9-10,21,24H,8H2,1-2H3,(H,22,23)
InChIKeyVXHQUMOJXJDXOX-UHFFFAOYSA-N
MW425.34 g/mol
LogP5.05
Rot. Bonds6

About 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide

4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide (PubChem CID 3011196) has the molecular formula C18H18Cl2N4O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide
PubChem CID3011196
Molecular FormulaC18H18Cl2N4O2S
Molecular Weight425.34 g/mol
Exact Mass424.05
IUPAC Name4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide
SMILESCC(C)=CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIInChI=1S/C18H18Cl2N4O2S/c1-11(2)7-8-21-16-10-13(9-15-17(16)22-23-18(15)20)24-27(25,26)14-5-3-12(19)4-6-14/h3-7,9-10,21,24H,8H2,1-2H3,(H,22,23)
InChIKeyVXHQUMOJXJDXOX-UHFFFAOYSA-N
XLogP5.05
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2H-tetrazol-5-yl)benzenesulfonamide
CID 25048371
4-chloro-N-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide
CID 110732614
N-(4-chlorophenyl)-4-(ethylsulfonylamino)benzenesulfonamide
CID 22202641
3-(3-methylbut-2-enylamino)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-(phenylsulfamoyl)benzamide
CID 26227433
N-(4-bromo-3,5-dimethylphenyl)-4-chlorobenzenesulfonamide
CID 107575174
(2E,4E)-5-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-N-hydroxy-4-methylpenta-2,4-dienamide
CID 10249964
N-(3-chloro-2H-indazol-7-yl)-1,2-thiazole-4-sulfonamide
CID 170949844
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-(4-chlorophenyl)-2-[4-[(3,5-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 3918848
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide (CID 3011196) is 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide is CC(C)=CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12.
What is the InChIKey of 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide?
The InChIKey is VXHQUMOJXJDXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S/c1-11(2)7-8-21-16-10-13(9-15-17(16)22-23-18(15)20)24-27(25,26)14-5-3-12(19)4-6-14/h3-7,9-10,21,24H,8H2,1-2H3,(H,22,23).
What are the key properties of 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide?
4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide has a molecular weight of 425.34 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-2H-indazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 3011196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).