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

C51H64N8O11S4 — CID 176664774

IUPACN-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
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCCC(c4cc(C(=O)c5nn(C6CCCCC6)c6cc(NS(=O)(=O)CCO)ccc56)cc(S(=O)(=O)NC(C)(C)C)c4)C3)c3cc(NS(C)(=O)=O)ccc23)c1
InChIInChI=1S/C51H64N8O11S4/c1-50(2,3)56-73(67,68)40-18-12-14-33(27-40)48(61)46-43-21-19-36(54-71(7,63)64)30-45(43)59(53-46)39-17-11-13-32(26-39)34-25-35(29-41(28-34)74(69,70)57-51(4,5)6)49(62)47-42-22-20-37(55-72(65,66)24-23-60)31-44(42)58(52-47)38-15-9-8-10-16-38/h12,14,18-22,25,27-32,38-39,54-57,60H,8-11,13,15-17,23-24,26H2,1-7H3
InChIKeyLEGIIGDVSBRCIP-UHFFFAOYSA-N
MW1093.39 g/mol
LogP7.51
Rot. Bonds17

About 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

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 (PubChem CID 176664774) has the molecular formula C51H64N8O11S4 and a molecular weight of 1093.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID176664774
Molecular FormulaC51H64N8O11S4
Molecular Weight1093.39 g/mol
Exact Mass1092.36
IUPAC NameN-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
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCCC(c4cc(C(=O)c5nn(C6CCCCC6)c6cc(NS(=O)(=O)CCO)ccc56)cc(S(=O)(=O)NC(C)(C)C)c4)C3)c3cc(NS(C)(=O)=O)ccc23)c1
InChIInChI=1S/C51H64N8O11S4/c1-50(2,3)56-73(67,68)40-18-12-14-33(27-40)48(61)46-43-21-19-36(54-71(7,63)64)30-45(43)59(53-46)39-17-11-13-32(26-39)34-25-35(29-41(28-34)74(69,70)57-51(4,5)6)49(62)47-42-22-20-37(55-72(65,66)24-23-60)31-44(42)58(52-47)38-15-9-8-10-16-38/h12,14,18-22,25,27-32,38-39,54-57,60H,8-11,13,15-17,23-24,26H2,1-7H3
InChIKeyLEGIIGDVSBRCIP-UHFFFAOYSA-N
XLogP7.51
TPSA274.69 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.39
LogP ≤ 57.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCCC(c4cc(C(=O)c5nn(C6CCCCC6)c6cc(NS(=O)(=O)CCO)ccc56)cc(S(=O)(=O)NC(C)(C)C)c4)C3)c3cc(NS(C)(=O)=O)ccc23)c1.
What is the InChIKey of 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?
The InChIKey is LEGIIGDVSBRCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N8O11S4/c1-50(2,3)56-73(67,68)40-18-12-14-33(27-40)48(61)46-43-21-19-36(54-71(7,63)64)30-45(43)59(53-46)39-17-11-13-32(26-39)34-25-35(29-41(28-34)74(69,70)57-51(4,5)6)49(62)47-42-22-20-37(55-72(65,66)24-23-60)31-44(42)58(52-47)38-15-9-8-10-16-38/h12,14,18-22,25,27-32,38-39,54-57,60H,8-11,13,15-17,23-24,26H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 1093.39 g/mol, XLogP of 7.51, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176664774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).