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

C21H27ClN4O3S — CID 71567107

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-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)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O3S/c1-2-21(19(24)20(27)26-16(13-23)11-14-12-18(14)26)7-9-25(10-8-21)30(28,29)17-5-3-15(22)4-6-17/h3-6,14,16,18-19H,2,7-12,24H2,1H3/t14-,16+,18+,19-/m1/s1
InChIKeyUOYIUKSERDRLHS-TWKWOARYSA-N
MW450.99 g/mol
LogP2.36
Rot. Bonds5

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

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71567107) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71567107
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-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)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O3S/c1-2-21(19(24)20(27)26-16(13-23)11-14-12-18(14)26)7-9-25(10-8-21)30(28,29)17-5-3-15(22)4-6-17/h3-6,14,16,18-19H,2,7-12,24H2,1H3/t14-,16+,18+,19-/m1/s1
InChIKeyUOYIUKSERDRLHS-TWKWOARYSA-N
XLogP2.36
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71567107) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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-(4-chlorophenyl)sulfonyl-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)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is UOYIUKSERDRLHS-TWKWOARYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-2-21(19(24)20(27)26-16(13-23)11-14-12-18(14)26)7-9-25(10-8-21)30(28,29)17-5-3-15(22)4-6-17/h3-6,14,16,18-19H,2,7-12,24H2,1H3/t14-,16+,18+,19-/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 450.99 g/mol, XLogP of 2.36, 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-(4-chlorophenyl)sulfonyl-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71567107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).