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

C21H28N4O4S — CID 45380469

IUPACN-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide
SMILESCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C(C)C)c3)ccc12
InChIInChI=1S/C21H28N4O4S/c1-14(2)30(27,28)25-17-6-4-5-16(11-17)21(26)13-22-9-10-29-18-7-8-19-15(3)23-24-20(19)12-18/h4-8,11-12,14,21-22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyLCQNQUYAQZJSKH-NRFANRHFSA-N
MW432.55 g/mol
LogP2.72
Rot. Bonds10

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

N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide (PubChem CID 45380469) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide
PubChem CID45380469
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide
SMILESCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C(C)C)c3)ccc12
InChIInChI=1S/C21H28N4O4S/c1-14(2)30(27,28)25-17-6-4-5-16(11-17)21(26)13-22-9-10-29-18-7-8-19-15(3)23-24-20(19)12-18/h4-8,11-12,14,21-22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t21-/m0/s1
InChIKeyLCQNQUYAQZJSKH-NRFANRHFSA-N
XLogP2.72
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]propane-2-sulfonamide?
The IUPAC name of N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide (CID 45380469) is N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide is Cc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C(C)C)c3)ccc12.
What is the InChIKey of N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide?
The InChIKey is LCQNQUYAQZJSKH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-14(2)30(27,28)25-17-6-4-5-16(11-17)21(26)13-22-9-10-29-18-7-8-19-15(3)23-24-20(19)12-18/h4-8,11-12,14,21-22,25-26H,9-10,13H2,1-3H3,(H,23,24)/t21-/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]propane-2-sulfonamide?
N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide has a molecular weight of 432.55 g/mol, XLogP of 2.72, 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]propane-2-sulfonamide is sourced from PubChem (CID 45380469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).