N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid

C31H36N6O8S2 — CID 56932777

IUPACN-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid
SMILESCOc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H28N6O5S.C7H8O3S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28);2-5H,1H3,(H,8,9,10)/t14-,15+;
InChIKeyKISCZGCHIHMROZ-KBGJBQQCSA-N
MW684.80 g/mol
LogP4.51
Rot. Bonds8

About N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid

N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid (PubChem CID 56932777) has the molecular formula C31H36N6O8S2 and a molecular weight of 684.80 g/mol. Its IUPAC name is N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid
PubChem CID56932777
Molecular FormulaC31H36N6O8S2
Molecular Weight684.80 g/mol
Exact Mass684.20
IUPAC NameN-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid
SMILESCOc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H28N6O5S.C7H8O3S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28);2-5H,1H3,(H,8,9,10)/t14-,15+;
InChIKeyKISCZGCHIHMROZ-KBGJBQQCSA-N
XLogP4.51
TPSA189.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid (CID 56932777) is N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid is COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid?
The InChIKey is KISCZGCHIHMROZ-KBGJBQQCSA-N. The full InChI is InChI=1S/C24H28N6O5S.C7H8O3S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28);2-5H,1H3,(H,8,9,10)/t14-,15+;.
What are the key properties of N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid?
N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid has a molecular weight of 684.80 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 56932777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).