(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C21H28N4O3S — CID 71567235

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H28N4O3S/c1-2-21(19(23)20(26)25-16(14-22)12-15-13-18(15)25)8-10-24(11-9-21)29(27,28)17-6-4-3-5-7-17/h3-7,15-16,18-19H,2,8-13,23H2,1H3/t15-,16+,18+,19-/m1/s1
InChIKeyAPTRYYIIDPQPAH-KCITZHQASA-N
MW416.55 g/mol
LogP1.71
Rot. Bonds5

About (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71567235) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71567235
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H28N4O3S/c1-2-21(19(23)20(26)25-16(14-22)12-15-13-18(15)25)8-10-24(11-9-21)29(27,28)17-6-4-3-5-7-17/h3-7,15-16,18-19H,2,8-13,23H2,1H3/t15-,16+,18+,19-/m1/s1
InChIKeyAPTRYYIIDPQPAH-KCITZHQASA-N
XLogP1.71
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566833
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339034
(5S)-2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147395529
2-[2-amino-2-(3-hydroxy-1-tricyclo[3.1.1.03,6]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 144800733
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethyl-5-hydroxyhex-5-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 138749481
(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70812237
1-(benzenesulfonyl)-4-pentan-3-ylpiperazine;oxalic acid
CID 17385043
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid
CID 159672839
4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 63125722

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71567235) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is APTRYYIIDPQPAH-KCITZHQASA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-2-21(19(23)20(26)25-16(14-22)12-15-13-18(15)25)8-10-24(11-9-21)29(27,28)17-6-4-3-5-7-17/h3-7,15-16,18-19H,2,8-13,23H2,1H3/t15-,16+,18+,19-/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 416.55 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71567235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).