(5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C21H30N4O3S — CID 92613857

IUPAC(5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)c2n[nH]c3c2C[C@H](C(C)(C)C)CC3)cc1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)15-8-11-18-17(12-15)19(24-23-18)20(26)22-13-14-6-9-16(10-7-14)29(27,28)25(4)5/h6-7,9-10,15H,8,11-13H2,1-5H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyUSCZNQNVBPSDQD-OAHLLOKOSA-N
MW418.56 g/mol
LogP2.74
Rot. Bonds5

About (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

(5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 92613857) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID92613857
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name(5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCN(C)S(=O)(=O)c1ccc(CNC(=O)c2n[nH]c3c2C[C@H](C(C)(C)C)CC3)cc1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)15-8-11-18-17(12-15)19(24-23-18)20(26)22-13-14-6-9-16(10-7-14)29(27,28)25(4)5/h6-7,9-10,15H,8,11-13H2,1-5H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyUSCZNQNVBPSDQD-OAHLLOKOSA-N
XLogP2.74
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 92613857) is (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CN(C)S(=O)(=O)c1ccc(CNC(=O)c2n[nH]c3c2C[C@H](C(C)(C)C)CC3)cc1.
What is the InChIKey of (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is USCZNQNVBPSDQD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-21(2,3)15-8-11-18-17(12-15)19(24-23-18)20(26)22-13-14-6-9-16(10-7-14)29(27,28)25(4)5/h6-7,9-10,15H,8,11-13H2,1-5H3,(H,22,26)(H,23,24)/t15-/m1/s1.
What are the key properties of (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
(5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-tert-butyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 92613857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).