N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide

C21H27N3O5S — CID 123603869

IUPACN-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide
SMILESCOCc1[nH]nc2cc(OCCCC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C21H27N3O5S/c1-28-14-20-18-10-9-17(13-19(18)22-23-20)29-11-4-3-8-21(25)15-6-5-7-16(12-15)24-30(2,26)27/h5-7,9-10,12-13,21,24-25H,3-4,8,11,14H2,1-2H3,(H,22,23)/t21-/m0/s1
InChIKeyBBAXJVOIMNYFNF-NRFANRHFSA-N
MW433.53 g/mol
LogP3.36
Rot. Bonds11

About N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide

N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide (PubChem CID 123603869) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide
PubChem CID123603869
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide
SMILESCOCc1[nH]nc2cc(OCCCC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C21H27N3O5S/c1-28-14-20-18-10-9-17(13-19(18)22-23-20)29-11-4-3-8-21(25)15-6-5-7-16(12-15)24-30(2,26)27/h5-7,9-10,12-13,21,24-25H,3-4,8,11,14H2,1-2H3,(H,22,23)/t21-/m0/s1
InChIKeyBBAXJVOIMNYFNF-NRFANRHFSA-N
XLogP3.36
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide
CID 70656983
N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 70657116
2,4,5-trifluoro-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 70656863
3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 70657373
2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 51348037
N-[3-[2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]ethanesulfonamide
CID 59370734
N-[3-[(1R)-1-hydroxy-2-[2-[[2-(2-methoxyethyl)-3-methyl-1H-indol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10115583
N-[3-[(1R)-2-[2-[(3-chloro-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]cyclopropanesulfonamide
CID 51347729
3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 51347731
N-[3-[2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]cyclobutanesulfonamide
CID 75628389
N-[3-[1-hydroxy-2-[2-[(6-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 18380520

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide (CID 123603869) is N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide is COCc1[nH]nc2cc(OCCCC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12.
What is the InChIKey of N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide?
The InChIKey is BBAXJVOIMNYFNF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-28-14-20-18-10-9-17(13-19(18)22-23-20)29-11-4-3-8-21(25)15-6-5-7-16(12-15)24-30(2,26)27/h5-7,9-10,12-13,21,24-25H,3-4,8,11,14H2,1-2H3,(H,22,23)/t21-/m0/s1.
What are the key properties of N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide?
N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123603869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).