N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide

C21H27N5O2S — CID 58022548

IUPACN-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1)S(C)(=O)=O
InChIInChI=1S/C21H27N5O2S/c1-25(29(2,27)28)20-7-3-5-16(11-20)14-26-10-4-6-19(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5,7-9,11-13,19,23H,4,6,10,14-15H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyATFSXSWVVPUEBE-LJQANCHMSA-N
MW413.55 g/mol
LogP3.04
Rot. Bonds6

About N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide

N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 58022548) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID58022548
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1)S(C)(=O)=O
InChIInChI=1S/C21H27N5O2S/c1-25(29(2,27)28)20-7-3-5-16(11-20)14-26-10-4-6-19(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5,7-9,11-13,19,23H,4,6,10,14-15H2,1-2H3,(H,22,24)/t19-/m1/s1
InChIKeyATFSXSWVVPUEBE-LJQANCHMSA-N
XLogP3.04
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide (CID 58022548) is N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ATFSXSWVVPUEBE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-25(29(2,27)28)20-7-3-5-16(11-20)14-26-10-4-6-19(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5,7-9,11-13,19,23H,4,6,10,14-15H2,1-2H3,(H,22,24)/t19-/m1/s1.
What are the key properties of N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide?
N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 413.55 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58022548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).