N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide

C21H25N5O2S — CID 67235064

IUPACN-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CN2C[C@H]3C[C@H](Nc4ccc5[nH]ncc5c4)[C@@H]2C3)c1
InChIInChI=1S/C21H25N5O2S/c1-29(27,28)25-18-4-2-3-14(7-18)12-26-13-15-8-20(21(26)9-15)23-17-5-6-19-16(10-17)11-22-24-19/h2-7,10-11,15,20-21,23,25H,8-9,12-13H2,1H3,(H,22,24)/t15-,20-,21-/m0/s1
InChIKeyRJPQVFNCYQLTRU-JHVJFLLYSA-N
MW411.53 g/mol
LogP3.01
Rot. Bonds6

About N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide

N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide (PubChem CID 67235064) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide
PubChem CID67235064
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CN2C[C@H]3C[C@H](Nc4ccc5[nH]ncc5c4)[C@@H]2C3)c1
InChIInChI=1S/C21H25N5O2S/c1-29(27,28)25-18-4-2-3-14(7-18)12-26-13-15-8-20(21(26)9-15)23-17-5-6-19-16(10-17)11-22-24-19/h2-7,10-11,15,20-21,23,25H,8-9,12-13H2,1H3,(H,22,24)/t15-,20-,21-/m0/s1
InChIKeyRJPQVFNCYQLTRU-JHVJFLLYSA-N
XLogP3.01
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide (CID 67235064) is N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CN2C[C@H]3C[C@H](Nc4ccc5[nH]ncc5c4)[C@@H]2C3)c1.
What is the InChIKey of N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is RJPQVFNCYQLTRU-JHVJFLLYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-29(27,28)25-18-4-2-3-14(7-18)12-26-13-15-8-20(21(26)9-15)23-17-5-6-19-16(10-17)11-22-24-19/h2-7,10-11,15,20-21,23,25H,8-9,12-13H2,1H3,(H,22,24)/t15-,20-,21-/m0/s1.
What are the key properties of N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide?
N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 411.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S,4S,6S)-6-(1H-indazol-5-ylamino)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67235064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).