N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide

C22H28N4O4S — CID 51349173

IUPACN-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide
SMILESCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12
InChIInChI=1S/C22H28N4O4S/c1-15-20-9-8-18(13-21(20)25-24-15)30-11-10-23-14-22(27)16-4-2-5-17(12-16)26-31(28,29)19-6-3-7-19/h2,4-5,8-9,12-13,19,22-23,26-27H,3,6-7,10-11,14H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyQCXSPIQLVJHNHV-QFIPXVFZSA-N
MW444.56 g/mol
LogP2.87
Rot. Bonds10

About N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide

N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide (PubChem CID 51349173) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide
PubChem CID51349173
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide
SMILESCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12
InChIInChI=1S/C22H28N4O4S/c1-15-20-9-8-18(13-21(20)25-24-15)30-11-10-23-14-22(27)16-4-2-5-17(12-16)26-31(28,29)19-6-3-7-19/h2,4-5,8-9,12-13,19,22-23,26-27H,3,6-7,10-11,14H2,1H3,(H,24,25)/t22-/m0/s1
InChIKeyQCXSPIQLVJHNHV-QFIPXVFZSA-N
XLogP2.87
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide?
The IUPAC name of N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide (CID 51349173) is N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide?
The canonical SMILES for N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide is Cc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12.
What is the InChIKey of N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide?
The InChIKey is QCXSPIQLVJHNHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-15-20-9-8-18(13-21(20)25-24-15)30-11-10-23-14-22(27)16-4-2-5-17(12-16)26-31(28,29)19-6-3-7-19/h2,4-5,8-9,12-13,19,22-23,26-27H,3,6-7,10-11,14H2,1H3,(H,24,25)/t22-/m0/s1.
What are the key properties of N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide?
N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclobutanesulfonamide is sourced from PubChem (CID 51349173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).