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

C47H50F2N8O10S2 — CID 176664730

IUPACN-tert-butyl-3-[3-[3-[3-(tert-butylsulfamoyl)-4-fluorobenzoyl]-6-nitroindazol-1-yl]cyclohexyl]-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCC3)c3cc([N+](=O)[O-])ccc23)c(F)c(C2CCCC(n3nc(C(=O)c4ccc(F)c(S(=O)(=O)NC(C)(C)C)c4)c4ccc([N+](=O)[O-])cc43)C2)c1
InChIInChI=1S/C47H50F2N8O10S2/c1-46(2,3)52-68(64,65)32-24-35(41(49)36(25-32)45(59)43-34-18-16-30(56(60)61)22-38(34)54(51-43)28-11-7-8-12-28)26-10-9-13-29(20-26)55-39-23-31(57(62)63)15-17-33(39)42(50-55)44(58)27-14-19-37(48)40(21-27)69(66,67)53-47(4,5)6/h14-19,21-26,28-29,52-53H,7-13,20H2,1-6H3
InChIKeyOVARTBBVDAJEIM-UHFFFAOYSA-N
MW989.09 g/mol
LogP9.11
Rot. Bonds13

About 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

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 (PubChem CID 176664730) has the molecular formula C47H50F2N8O10S2 and a molecular weight of 989.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-tert-butyl-3-[3-[3-[3-(tert-butylsulfamoyl)-4-fluorobenzoyl]-6-nitroindazol-1-yl]cyclohexyl]-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-4-fluorobenzenesulfonamide
PubChem CID176664730
Molecular FormulaC47H50F2N8O10S2
Molecular Weight989.09 g/mol
Exact Mass988.31
IUPAC NameN-tert-butyl-3-[3-[3-[3-(tert-butylsulfamoyl)-4-fluorobenzoyl]-6-nitroindazol-1-yl]cyclohexyl]-5-(1-cyclopentyl-6-nitroindazole-3-carbonyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCC3)c3cc([N+](=O)[O-])ccc23)c(F)c(C2CCCC(n3nc(C(=O)c4ccc(F)c(S(=O)(=O)NC(C)(C)C)c4)c4ccc([N+](=O)[O-])cc43)C2)c1
InChIInChI=1S/C47H50F2N8O10S2/c1-46(2,3)52-68(64,65)32-24-35(41(49)36(25-32)45(59)43-34-18-16-30(56(60)61)22-38(34)54(51-43)28-11-7-8-12-28)26-10-9-13-29(20-26)55-39-23-31(57(62)63)15-17-33(39)42(50-55)44(58)27-14-19-37(48)40(21-27)69(66,67)53-47(4,5)6/h14-19,21-26,28-29,52-53H,7-13,20H2,1-6H3
InChIKeyOVARTBBVDAJEIM-UHFFFAOYSA-N
XLogP9.11
TPSA248.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.09
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-5-[1-[3-[3-(tert-butylsulfamoyl)-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]phenyl]cyclohexyl]-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664733
N-tert-butyl-5-[1-cyclohexyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664735
(1-Cyclopentyl-6-nitroindazol-3-yl)-[3-(3-fluoro-3-methylazetidin-1-yl)sulfonylphenyl]methanone
CID 176664749
5-(6-amino-1-cyclohexylindazole-3-carbonyl)-N-tert-butyl-2-fluorobenzenesulfonamide
CID 176664750
N-tert-butyl-5-[1-cyclohexyl-6-(methanesulfonamido)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664757
(1-Cyclopentyl-6-nitroindazol-3-yl)-[3-(3,3-difluoroazetidin-1-yl)sulfonylphenyl]methanone
CID 176664760
N-tert-butyl-5-[1-cyclopentyl-6-(ethylsulfonylamino)indazole-3-carbonyl]-2-fluorobenzenesulfonamide
CID 176664761
N-tert-butyl-5-(1-cyclohexyl-6-nitroindazole-3-carbonyl)-2-fluorobenzenesulfonamide
CID 176664768
5-(6-amino-1-cyclopentylindazole-3-carbonyl)-N-tert-butyl-2-fluorobenzenesulfonamide
CID 176664783
5-[6-amino-1-[3-[3-(tert-butylsulfamoyl)-5-[[1-cyclopentyl-6-(ethylsulfonylamino)indazol-3-yl]-hydroxymethyl]phenyl]cyclohexyl]indazole-3-carbonyl]-N-tert-butyl-2-fluorobenzenesulfonamide
CID 176664788

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NS(=O)(=O)c1cc(C(=O)c2nn(C3CCCC3)c3cc([N+](=O)[O-])ccc23)c(F)c(C2CCCC(n3nc(C(=O)c4ccc(F)c(S(=O)(=O)NC(C)(C)C)c4)c4ccc([N+](=O)[O-])cc43)C2)c1.
What is the InChIKey of 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?
The InChIKey is OVARTBBVDAJEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50F2N8O10S2/c1-46(2,3)52-68(64,65)32-24-35(41(49)36(25-32)45(59)43-34-18-16-30(56(60)61)22-38(34)54(51-43)28-11-7-8-12-28)26-10-9-13-29(20-26)55-39-23-31(57(62)63)15-17-33(39)42(50-55)44(58)27-14-19-37(48)40(21-27)69(66,67)53-47(4,5)6/h14-19,21-26,28-29,52-53H,7-13,20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 989.09 g/mol, XLogP of 9.11, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176664730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).