(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide

C22H30FN3O3S — CID 168875571

IUPAC(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30FN3O3S/c1-25-20-14-21(18(20)13-19(23)22(25)27)30(28,29)24-10-7-16-8-11-26(12-9-16)15-17-5-3-2-4-6-17/h2-6,13,16,18,20-21,24H,7-12,14-15H2,1H3/t18-,20-,21-/m1/s1
InChIKeyKIIMCKBHHXOMQD-HMXCVIKNSA-N
MW435.57 g/mol
LogP2.29
Rot. Bonds7

About (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide

(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide (PubChem CID 168875571) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide.

Molecular Properties

Compound Name(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
PubChem CID168875571
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
SMILESCN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30FN3O3S/c1-25-20-14-21(18(20)13-19(23)22(25)27)30(28,29)24-10-7-16-8-11-26(12-9-16)15-17-5-3-2-4-6-17/h2-6,13,16,18,20-21,24H,7-12,14-15H2,1H3/t18-,20-,21-/m1/s1
InChIKeyKIIMCKBHHXOMQD-HMXCVIKNSA-N
XLogP2.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide with MolForge

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Related Compounds

N-{3-[benzyl(isopropyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3236804
1-(ethylsulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide
CID 3237090
4-fluoro-N-[2-(4-methylpiperidin-1-yl)sulfonylethyl]benzamide
CID 7423331
N-{2-[(3,5-dimethylpiperidin-1-yl)sulfonyl]ethyl}benzamide
CID 18582815
1-Phenylmethanesulfonyl-piperidine-4-carboxylic acid 3-fluoro-benzylamide
CID 648575
N-{2-[benzyl(methyl)amino]ethyl}-1-(propylsulfonyl)piperidine-4-carboxamide
CID 3236854
N-{3-[benzyl(methyl)amino]propyl}-1-(propylsulfonyl)piperidine-4-carboxamide
CID 3241058
N-{3-[benzyl(methyl)amino]propyl}-1-(ethylsulfonyl)piperidine-3-carboxamide
CID 3242325
N-[(4-fluorophenyl)methyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 3319672
(1R,6R,7R)-4-fluoro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875567
(1R,6R,7R)-4-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide
CID 168875572
US10059668, Example 50
CID 129098162

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
The IUPAC name of (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide (CID 168875571) is (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide.
What is the SMILES notation for (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
The canonical SMILES for (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide is CN1C(=O)C(F)=C[C@@H]2[C@H]1C[C@H]2S(=O)(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
The InChIKey is KIIMCKBHHXOMQD-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-25-20-14-21(18(20)13-19(23)22(25)27)30(28,29)24-10-7-16-8-11-26(12-9-16)15-17-5-3-2-4-6-17/h2-6,13,16,18,20-21,24H,7-12,14-15H2,1H3/t18-,20-,21-/m1/s1.
What are the key properties of (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide?
(1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide has a molecular weight of 435.57 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluoro-2-methyl-3-oxo-2-azabicyclo[4.2.0]oct-4-ene-7-sulfonamide is sourced from PubChem (CID 168875571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).