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

C49H61FN8O8S3 — CID 176664788

IUPAC5-[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
SMILESCCS(=O)(=O)Nc1ccc2c(C(O)c3cc(C4CCCC(n5nc(C(=O)c6ccc(F)c(S(=O)(=O)NC(C)(C)C)c6)c6ccc(N)cc65)C4)cc(S(=O)(=O)NC(C)(C)C)c3)nn(C3CCCC3)c2c1
InChIInChI=1S/C49H61FN8O8S3/c1-8-67(61,62)54-34-18-20-39-42(28-34)57(35-13-9-10-14-35)52-45(39)47(60)32-22-31(24-37(25-32)68(63,64)55-48(2,3)4)29-12-11-15-36(23-29)58-41-27-33(51)17-19-38(41)44(53-58)46(59)30-16-21-40(50)43(26-30)69(65,66)56-49(5,6)7/h16-22,24-29,35-36,47,54-56,60H,8-15,23,51H2,1-7H3
InChIKeyAWYHQCDXHSXQHN-UHFFFAOYSA-N
MW1005.27 g/mol
LogP8.35
Rot. Bonds14

About 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

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 (PubChem CID 176664788) has the molecular formula C49H61FN8O8S3 and a molecular weight of 1005.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID176664788
Molecular FormulaC49H61FN8O8S3
Molecular Weight1005.27 g/mol
Exact Mass1004.38
IUPAC Name5-[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
SMILESCCS(=O)(=O)Nc1ccc2c(C(O)c3cc(C4CCCC(n5nc(C(=O)c6ccc(F)c(S(=O)(=O)NC(C)(C)C)c6)c6ccc(N)cc65)C4)cc(S(=O)(=O)NC(C)(C)C)c3)nn(C3CCCC3)c2c1
InChIInChI=1S/C49H61FN8O8S3/c1-8-67(61,62)54-34-18-20-39-42(28-34)57(35-13-9-10-14-35)52-45(39)47(60)32-22-31(24-37(25-32)68(63,64)55-48(2,3)4)29-12-11-15-36(23-29)58-41-27-33(51)17-19-38(41)44(53-58)46(59)30-16-21-40(50)43(26-30)69(65,66)56-49(5,6)7/h16-22,24-29,35-36,47,54-56,60H,8-15,23,51H2,1-7H3
InChIKeyAWYHQCDXHSXQHN-UHFFFAOYSA-N
XLogP8.35
TPSA237.47 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.27
LogP ≤ 58.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

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
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-3-[3-[3-[3-(tert-butylsulfamoyl)benzoyl]-6-(methanesulfonamido)indazol-1-yl]cyclohexyl]-5-[1-cyclohexyl-6-(2-hydroxyethylsulfonylamino)indazole-3-carbonyl]benzenesulfonamide
CID 176664774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)Nc1ccc2c(C(O)c3cc(C4CCCC(n5nc(C(=O)c6ccc(F)c(S(=O)(=O)NC(C)(C)C)c6)c6ccc(N)cc65)C4)cc(S(=O)(=O)NC(C)(C)C)c3)nn(C3CCCC3)c2c1.
What is the InChIKey of 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?
The InChIKey is AWYHQCDXHSXQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61FN8O8S3/c1-8-67(61,62)54-34-18-20-39-42(28-34)57(35-13-9-10-14-35)52-45(39)47(60)32-22-31(24-37(25-32)68(63,64)55-48(2,3)4)29-12-11-15-36(23-29)58-41-27-33(51)17-19-38(41)44(53-58)46(59)30-16-21-40(50)43(26-30)69(65,66)56-49(5,6)7/h16-22,24-29,35-36,47,54-56,60H,8-15,23,51H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 1005.27 g/mol, XLogP of 8.35, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).