3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C24H27N5O3S — CID 171849372

IUPAC3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1C1C[C@H]2CC[C@@H](C1)N2c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-32-22-15-26-24(27-17-6-5-9-21(14-17)33(25,30)31)28-23(22)16-12-19-10-11-20(13-16)29(19)18-7-3-2-4-8-18/h2-9,14-16,19-20H,10-13H2,1H3,(H2,25,30,31)(H,26,27,28)/t16?,19-,20+
InChIKeyMJEGLEJDQXZODG-XGSMCBPESA-N
MW465.58 g/mol
LogP3.79
Rot. Bonds6

About 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171849372) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID171849372
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1C1C[C@H]2CC[C@@H](C1)N2c1ccccc1
InChIInChI=1S/C24H27N5O3S/c1-32-22-15-26-24(27-17-6-5-9-21(14-17)33(25,30)31)28-23(22)16-12-19-10-11-20(13-16)29(19)18-7-3-2-4-8-18/h2-9,14-16,19-20H,10-13H2,1H3,(H2,25,30,31)(H,26,27,28)/t16?,19-,20+
InChIKeyMJEGLEJDQXZODG-XGSMCBPESA-N
XLogP3.79
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 174597300
3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide
CID 11662521
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
3-[[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458572
3-[[4-(2-cyclopropylbenzimidazol-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 175665246
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 175722161
3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25159023
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 171849372) is 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide is COc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1C1C[C@H]2CC[C@@H](C1)N2c1ccccc1.
What is the InChIKey of 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MJEGLEJDQXZODG-XGSMCBPESA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-32-22-15-26-24(27-17-6-5-9-21(14-17)33(25,30)31)28-23(22)16-12-19-10-11-20(13-16)29(19)18-7-3-2-4-8-18/h2-9,14-16,19-20H,10-13H2,1H3,(H2,25,30,31)(H,26,27,28)/t16?,19-,20+.
What are the key properties of 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-4-[(1R,5S)-8-phenyl-8-azabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171849372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).