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

C25H31FN4O5S2 — CID 176664757

IUPACN-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCCC3)c3cc(NS(C)(=O)=O)ccc23)ccc1F
InChIInChI=1S/C25H31FN4O5S2/c1-25(2,3)29-37(34,35)22-14-16(10-13-20(22)26)24(31)23-19-12-11-17(28-36(4,32)33)15-21(19)30(27-23)18-8-6-5-7-9-18/h10-15,18,28-29H,5-9H2,1-4H3
InChIKeyBVRMDJQLGUKLTP-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.36
Rot. Bonds7

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

N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide (PubChem CID 176664757) has the molecular formula C25H31FN4O5S2 and a molecular weight of 550.68 g/mol. Its IUPAC name is N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
PubChem CID176664757
Molecular FormulaC25H31FN4O5S2
Molecular Weight550.68 g/mol
Exact Mass550.17
IUPAC NameN-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCCC3)c3cc(NS(C)(=O)=O)ccc23)ccc1F
InChIInChI=1S/C25H31FN4O5S2/c1-25(2,3)29-37(34,35)22-14-16(10-13-20(22)26)24(31)23-19-12-11-17(28-36(4,32)33)15-21(19)30(27-23)18-8-6-5-7-9-18/h10-15,18,28-29H,5-9H2,1-4H3
InChIKeyBVRMDJQLGUKLTP-UHFFFAOYSA-N
XLogP4.36
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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

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1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]indazole-3-carboxamide
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6-(benzenesulfonamido)-N-(3-chloro-4-fluoro-phenyl)-2-methyl-indazole-3-carboxamide
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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
N-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]indazole-3-carboxamide
CID 59606922
N-[1-(3-acetylphenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
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1-(cyclohexylmethyl)-N-[3,3-dimethyl-1-oxo-1-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-7-fluoroindazole-3-carboxamide
CID 70969948
N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 89148554
6-[3-Aminopropyl(methylsulfonyl)amino]-5-cyclopropyl-2-[[4-(4-fluoroanilino)phenyl]methyl]indazole-3-carboxamide
CID 123586587
5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146198676
5-[2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide (CID 176664757) is N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCCC3)c3cc(NS(C)(=O)=O)ccc23)ccc1F.
What is the InChIKey of N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
The InChIKey is BVRMDJQLGUKLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5S2/c1-25(2,3)29-37(34,35)22-14-16(10-13-20(22)26)24(31)23-19-12-11-17(28-36(4,32)33)15-21(19)30(27-23)18-8-6-5-7-9-18/h10-15,18,28-29H,5-9H2,1-4H3.
What are the key properties of N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide?
N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide has a molecular weight of 550.68 g/mol, XLogP of 4.36, 7 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-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 176664757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).