(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

C20H27FN2O3S — CID 169420612

IUPAC(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NC2CCCC2)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccccc1F
InChIInChI=1S/C20H27FN2O3S/c1-2-20(19(24)22-14-7-3-4-8-14)13-15-11-12-18(20)23(15)27(25,26)17-10-6-5-9-16(17)21/h5-6,9-10,14-15,18H,2-4,7-8,11-13H2,1H3,(H,22,24)/t15-,18+,20+/m1/s1
InChIKeyWKZQRPZEXVYUMP-BPAFIMBUSA-N
MW394.51 g/mol
LogP3.21
Rot. Bonds5

About (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169420612) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169420612
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Name(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@]1(C(=O)NC2CCCC2)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccccc1F
InChIInChI=1S/C20H27FN2O3S/c1-2-20(19(24)22-14-7-3-4-8-14)13-15-11-12-18(20)23(15)27(25,26)17-10-6-5-9-16(17)21/h5-6,9-10,14-15,18H,2-4,7-8,11-13H2,1H3,(H,22,24)/t15-,18+,20+/m1/s1
InChIKeyWKZQRPZEXVYUMP-BPAFIMBUSA-N
XLogP3.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
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CID 8690315
(2S)-N-cyclohexyl-2-(2-fluorophenyl)sulfonylpropanamide
CID 94151255
N-(cyclopentylcarbamoyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749172
(2S)-N-cyclohexyl-1-(2-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxamide
CID 46952323
3-bromo-8-(2-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 80666962
methyl (1S,2R,4R)-7-(benzenesulfonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164695066
2-ethyl-1-(2-fluorophenyl)sulfonyl-5-methylpyrrolidine
CID 83228170
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
1-(2-fluorophenyl)sulfonyl-2-propylpiperidine
CID 83052559
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
1-cyclohexyl-3-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 111578248

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 169420612) is (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is CC[C@]1(C(=O)NC2CCCC2)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccccc1F.
What is the InChIKey of (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WKZQRPZEXVYUMP-BPAFIMBUSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-2-20(19(24)22-14-7-3-4-8-14)13-15-11-12-18(20)23(15)27(25,26)17-10-6-5-9-16(17)21/h5-6,9-10,14-15,18H,2-4,7-8,11-13H2,1H3,(H,22,24)/t15-,18+,20+/m1/s1.
What are the key properties of (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 394.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-N-cyclopentyl-2-ethyl-7-(2-fluorophenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169420612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).