N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide

C25H30F2N4O5S2 — CID 176664690

IUPACN-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCC(F)(F)CC3)c3cc(NS(C)(=O)=O)ccc23)c1
InChIInChI=1S/C25H30F2N4O5S2/c1-24(2,3)30-38(35,36)19-7-5-6-16(14-19)23(32)22-20-9-8-17(29-37(4,33)34)15-21(20)31(28-22)18-10-12-25(26,27)13-11-18/h5-9,14-15,18,29-30H,10-13H2,1-4H3
InChIKeyUNMYQHSQNRLQJE-UHFFFAOYSA-N
MW568.67 g/mol
LogP4.47
Rot. Bonds7

About N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide

N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide (PubChem CID 176664690) has the molecular formula C25H30F2N4O5S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
PubChem CID176664690
Molecular FormulaC25H30F2N4O5S2
Molecular Weight568.67 g/mol
Exact Mass568.16
IUPAC NameN-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCC(F)(F)CC3)c3cc(NS(C)(=O)=O)ccc23)c1
InChIInChI=1S/C25H30F2N4O5S2/c1-24(2,3)30-38(35,36)19-7-5-6-16(14-19)23(32)22-20-9-8-17(29-37(4,33)34)15-21(20)31(28-22)18-10-12-25(26,27)13-11-18/h5-9,14-15,18,29-30H,10-13H2,1-4H3
InChIKeyUNMYQHSQNRLQJE-UHFFFAOYSA-N
XLogP4.47
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.67
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]indazole-3-carboxamide
CID 132459909
N-[1-(3-acetylphenyl)sulfonylindazol-6-yl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 68090538
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
N-[(2S)-1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 89148592
N-[1-[2-[(4-aminophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4,4-difluorocyclohexyl)methyl]indazole-3-carboxamide
CID 89148955
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
3-[2-Oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide
CID 160105745
N,N-dimethyl-3-[2-oxo-3-[5-[2-oxo-2-[6-(trifluoromethyl)-2-pyridinyl]ethyl]indazol-2-yl]propyl]benzenesulfonamide
CID 161244288

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide (CID 176664690) is N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(C(=O)c2nn(C3CCC(F)(F)CC3)c3cc(NS(C)(=O)=O)ccc23)c1.
What is the InChIKey of N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
The InChIKey is UNMYQHSQNRLQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O5S2/c1-24(2,3)30-38(35,36)19-7-5-6-16(14-19)23(32)22-20-9-8-17(29-37(4,33)34)15-21(20)31(28-22)18-10-12-25(26,27)13-11-18/h5-9,14-15,18,29-30H,10-13H2,1-4H3.
What are the key properties of N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide?
N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide has a molecular weight of 568.67 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[1-(4,4-difluorocyclohexyl)-6-(methanesulfonamido)indazole-3-carbonyl]benzenesulfonamide is sourced from PubChem (CID 176664690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).