N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide

C21H27N5O2S — CID 58022478

IUPACN-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide
SMILESCc1c(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cccc1NS(C)(=O)=O
InChIInChI=1S/C21H27N5O2S/c1-15-16(5-3-7-20(15)25-29(2,27)28)13-26-10-4-6-19(14-26)23-18-8-9-21-17(11-18)12-22-24-21/h3,5,7-9,11-12,19,23,25H,4,6,10,13-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyFPIDLOGPTHIRKR-IBGZPJMESA-N
MW413.55 g/mol
LogP3.32
Rot. Bonds6

About N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide

N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide (PubChem CID 58022478) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide
PubChem CID58022478
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide
SMILESCc1c(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cccc1NS(C)(=O)=O
InChIInChI=1S/C21H27N5O2S/c1-15-16(5-3-7-20(15)25-29(2,27)28)13-26-10-4-6-19(14-26)23-18-8-9-21-17(11-18)12-22-24-21/h3,5,7-9,11-12,19,23,25H,4,6,10,13-14H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyFPIDLOGPTHIRKR-IBGZPJMESA-N
XLogP3.32
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-[[3-(dimethylsulfamoylamino)-2-methylphenyl]methyl]piperidin-3-yl]amino]-1H-indazole
CID 59141485
N-[2-chloro-5-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 44594371
N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methoxyphenyl]methanesulfonamide
CID 57479972
N-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 25009015
N-[(3R)-1-[(3-methylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 58022538
N-[3-[[(3R)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 58022548
N-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]phenyl]-N-methylmethanesulfonamide
CID 25010600
N-[5-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfinamide
CID 143919543
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599070
N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 143703811
N-[(3S)-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44594373
N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599558

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide (CID 58022478) is N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide is Cc1c(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cccc1NS(C)(=O)=O.
What is the InChIKey of N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide?
The InChIKey is FPIDLOGPTHIRKR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-15-16(5-3-7-20(15)25-29(2,27)28)13-26-10-4-6-19(14-26)23-18-8-9-21-17(11-18)12-22-24-21/h3,5,7-9,11-12,19,23,25H,4,6,10,13-14H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide?
N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide has a molecular weight of 413.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 58022478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).