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

C21H27N5O2S — CID 44594372

IUPACN-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H27N5O2S/c1-2-29(27,28)25-19-6-3-5-16(11-19)14-26-10-4-7-20(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5-6,8-9,11-13,20,23,25H,2,4,7,10,14-15H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyDSSHWWLYALEYJS-HXUWFJFHSA-N
MW413.55 g/mol
LogP3.40
Rot. Bonds7

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

N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 44594372) 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]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide
PubChem CID44594372
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1
InChIInChI=1S/C21H27N5O2S/c1-2-29(27,28)25-19-6-3-5-16(11-19)14-26-10-4-7-20(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5-6,8-9,11-13,20,23,25H,2,4,7,10,14-15H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyDSSHWWLYALEYJS-HXUWFJFHSA-N
XLogP3.40
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.40
H-Bond Donors ≤ 53
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]ethanesulfonamide?
The IUPAC name of N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide (CID 44594372) is N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)c1.
What is the InChIKey of N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide?
The InChIKey is DSSHWWLYALEYJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-2-29(27,28)25-19-6-3-5-16(11-19)14-26-10-4-7-20(15-26)23-18-8-9-21-17(12-18)13-22-24-21/h3,5-6,8-9,11-13,20,23,25H,2,4,7,10,14-15H2,1H3,(H,22,24)/t20-/m1/s1.
What are the key properties of N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide?
N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]ethanesulfonamide has a molecular weight of 413.55 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 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]ethanesulfonamide is sourced from PubChem (CID 44594372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).