N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide

C25H31FN4O5S2 — CID 176664761

IUPACN-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2c(C(=O)c3ccc(F)c(S(=O)(=O)NC(C)(C)C)c3)nn(C3CCCC3)c2c1
InChIInChI=1S/C25H31FN4O5S2/c1-5-36(32,33)28-17-11-12-19-21(15-17)30(18-8-6-7-9-18)27-23(19)24(31)16-10-13-20(26)22(14-16)37(34,35)29-25(2,3)4/h10-15,18,28-29H,5-9H2,1-4H3
InChIKeyYKGQWFNFVJPHNE-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.36
Rot. Bonds8

About N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide

N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide (PubChem CID 176664761) has the molecular formula C25H31FN4O5S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
PubChem CID176664761
Molecular FormulaC25H31FN4O5S2
Molecular Weight550.68 g/mol
Exact Mass550.17
IUPAC NameN-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2c(C(=O)c3ccc(F)c(S(=O)(=O)NC(C)(C)C)c3)nn(C3CCCC3)c2c1
InChIInChI=1S/C25H31FN4O5S2/c1-5-36(32,33)28-17-11-12-19-21(15-17)30(18-8-6-7-9-18)27-23(19)24(31)16-10-13-20(26)22(14-16)37(34,35)29-25(2,3)4/h10-15,18,28-29H,5-9H2,1-4H3
InChIKeyYKGQWFNFVJPHNE-UHFFFAOYSA-N
XLogP4.36
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6-fluoro-1-[(4-fluorophenyl)methyl]-5-methylindazole-3-carboxamide
CID 58124460
1-[(4-amino-2-fluorophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]-6,7-difluoroindazole-3-carboxamide
CID 89148599
5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146198676
5-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146210676
5-[3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146211874
5-[2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146211877
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(1-methylindazol-6-yl)ethanesulfonamide
CID 153000200
1-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)sulfonylindazole-3-carboxamide
CID 166984921
2-(cyclopentylmethyl)-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide
CID 171771992
N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
CID 176664690
5-(1-Cyclopentyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonyl chloride
CID 176664703
N-tert-butyl-3-[3-[3-[3-(tert-butylsulfamoyl)-4-fluorobenzoyl]-6-nitroindazol-1-yl]cyclohexyl]-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-4-fluorobenzenesulfonamide
CID 176664730

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide (CID 176664761) is N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide is CCS(=O)(=O)Nc1ccc2c(C(=O)c3ccc(F)c(S(=O)(=O)NC(C)(C)C)c3)nn(C3CCCC3)c2c1.
What is the InChIKey of N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
The InChIKey is YKGQWFNFVJPHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S2/c1-5-36(32,33)28-17-11-12-19-21(15-17)30(18-8-6-7-9-18)27-23(19)24(31)16-10-13-20(26)22(14-16)37(34,35)29-25(2,3)4/h10-15,18,28-29H,5-9H2,1-4H3.
What are the key properties of N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide has a molecular weight of 550.68 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 176664761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).