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

C19H23ClN4O3S — CID 71566833

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN4O3S/c20-14-1-3-16(4-2-14)28(26,27)23-7-5-12(6-8-23)18(22)19(25)24-15(11-21)9-13-10-17(13)24/h1-4,12-13,15,17-18H,5-10,22H2/t13-,15+,17+,18+/m1/s1
InChIKeyQBWOHOKBYOMPQP-KCMWZYNZSA-N
MW422.94 g/mol
LogP1.58
Rot. Bonds4

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

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71566833) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-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)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71566833
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN4O3S/c20-14-1-3-16(4-2-14)28(26,27)23-7-5-12(6-8-23)18(22)19(25)24-15(11-21)9-13-10-17(13)24/h1-4,12-13,15,17-18H,5-10,22H2/t13-,15+,17+,18+/m1/s1
InChIKeyQBWOHOKBYOMPQP-KCMWZYNZSA-N
XLogP1.58
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-2-[1-(benzenesulfonyl)-4-ethylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71567235
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66896083
2-[2-amino-2-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74410317
(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
(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70799618
2-[(2S)-2-amino-2-[(5S)-8-(thiophene-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90842677
2-[2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 74411249
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 68772759
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-thiophen-2-ylmethanol
CID 131903485
1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10174907
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 45353380

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-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)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71566833) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-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)sulfonylpiperidin-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)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QBWOHOKBYOMPQP-KCMWZYNZSA-N. The full InChI is InChI=1S/C19H23ClN4O3S/c20-14-1-3-16(4-2-14)28(26,27)23-7-5-12(6-8-23)18(22)19(25)24-15(11-21)9-13-10-17(13)24/h1-4,12-13,15,17-18H,5-10,22H2/t13-,15+,17+,18+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 422.94 g/mol, XLogP of 1.58, 4 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)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71566833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).