2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C22H28N4O3S — CID 91284827

IUPAC2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2C3CC[C@H]2CC([C@H](N)C(=O)N2C(C#N)CC4CC42)C3)cc1
InChIInChI=1S/C22H28N4O3S/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3/t13?,14?,16-,17?,18?,20?,21-/m0/s1
InChIKeyDLLXOAKRGQJFEO-JUZPFTPASA-N
MW428.56 g/mol
LogP1.68
Rot. Bonds4

About 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 91284827) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID91284827
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(N2C3CC[C@H]2CC([C@H](N)C(=O)N2C(C#N)CC4CC42)C3)cc1
InChIInChI=1S/C22H28N4O3S/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3/t13?,14?,16-,17?,18?,20?,21-/m0/s1
InChIKeyDLLXOAKRGQJFEO-JUZPFTPASA-N
XLogP1.68
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70274227
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2S)-2-methyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70275845
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R,6S)-2,6-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70275923
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[2,5-dimethyl-4-(4-methylsulfonylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25133837
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 25232037
[(1S,3S,5R)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-3-cyano-2-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
CID 68767723
2-[2-Amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74410217
(1S,3S,5S)-2-[(2S)-2-amino-2-[(1S,5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 140556894
(1S,3S,5S)-2-[(2S)-2-amino-2-[8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 25232038
4-[4-[2-(8-Azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843928
4-[4-[2-(8-Azabicyclo[3.2.1]octan-3-yl)acetyl]piperazin-1-yl]benzenesulfonamide
CID 119843929

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 91284827) is 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CS(=O)(=O)c1ccc(N2C3CC[C@H]2CC([C@H](N)C(=O)N2C(C#N)CC4CC42)C3)cc1.
What is the InChIKey of 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is DLLXOAKRGQJFEO-JUZPFTPASA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-30(28,29)19-6-4-15(5-7-19)25-16-2-3-17(25)10-14(9-16)21(24)22(27)26-18(12-23)8-13-11-20(13)26/h4-7,13-14,16-18,20-21H,2-3,8-11,24H2,1H3/t13?,14?,16-,17?,18?,20?,21-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 428.56 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2-[(5S)-8-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 91284827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).