(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C22H27N3O3S — CID 155496272

IUPAC(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C22H27N3O3S/c1-3-23-21(26)22(13-16-7-5-4-6-8-16)14-17-9-11-19(22)25(17)20-12-10-18(15-24-20)29(2,27)28/h4-8,10,12,15,17,19H,3,9,11,13-14H2,1-2H3,(H,23,26)/t17-,19+,22+/m1/s1
InChIKeyVEVYVVBCGYCEOP-LZNRXBQRSA-N
MW413.54 g/mol
LogP2.59
Rot. Bonds6

About (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155496272) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155496272
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C22H27N3O3S/c1-3-23-21(26)22(13-16-7-5-4-6-8-16)14-17-9-11-19(22)25(17)20-12-10-18(15-24-20)29(2,27)28/h4-8,10,12,15,17,19H,3,9,11,13-14H2,1-2H3,(H,23,26)/t17-,19+,22+/m1/s1
InChIKeyVEVYVVBCGYCEOP-LZNRXBQRSA-N
XLogP2.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methylsulfonylphenyl)methanone
CID 146043439
(1R,2R,4S)-7-(2,1,3-benzoxadiazol-4-ylmethyl)-2-benzyl-N-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
CID 163334442
(1R,2R,4S)-2-benzyl-7-(5-methyl-1H-imidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146037960
(1R,2R,4S)-2-benzyl-N-cyclobutyl-7-(1H-pyrrole-2-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154565508
3-[[(1R,2R,4S)-2-benzyl-2-(methylcarbamoyl)-7-azabicyclo[2.2.1]heptan-7-yl]methyl]benzoic acid
CID 154820299
(3S,4S)-3-benzyl-4-hydroxy-1-[(4-methylsulfonylphenyl)methyl]piperidine-3-carboxylic acid
CID 135103560
ethyl (1R,2R,4S)-2-benzyl-7-[(2,3-dimethylimidazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146045659
ethyl (1R,2R,4S)-2-ethyl-7-[(4-methylsulfonylphenyl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146043740
ethyl (1S,2S,4R)-2-benzyl-7-(4-hydroxycyclohexanecarbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164697415
(1S,2S,4R)-7-(5-cyano-2-pyridinyl)-N-[2-(1H-imidazol-5-yl)ethyl]-2-(3-methylbutyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170508293
(1R,2R,4S)-2-benzyl-7-[2-(2,6-dimethyl-4-pyridinyl)acetyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146038858
(1R,2R,4S)-7-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-benzyl-N-methyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 154816979

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155496272) is (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is CCNC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VEVYVVBCGYCEOP-LZNRXBQRSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-23-21(26)22(13-16-7-5-4-6-8-16)14-17-9-11-19(22)25(17)20-12-10-18(15-24-20)29(2,27)28/h4-8,10,12,15,17,19H,3,9,11,13-14H2,1-2H3,(H,23,26)/t17-,19+,22+/m1/s1.
What are the key properties of (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-benzyl-N-ethyl-7-(5-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155496272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).