[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C20H28N2O5S — CID 98289276

IUPAC[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H28N2O5S/c1-13-3-7-17(8-4-13)28(25,26)21-11-20(24)27-12-19(23)22-14(2)18-10-15-5-6-16(18)9-15/h3-4,7-8,14-16,18,21H,5-6,9-12H2,1-2H3,(H,22,23)/t14-,15-,16-,18+/m0/s1
InChIKeyPFUKRTWMULOSJD-NBOOPKSLSA-N
MW408.52 g/mol
LogP1.76
Rot. Bonds8

About [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 98289276) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID98289276
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C20H28N2O5S/c1-13-3-7-17(8-4-13)28(25,26)21-11-20(24)27-12-19(23)22-14(2)18-10-15-5-6-16(18)9-15/h3-4,7-8,14-16,18,21H,5-6,9-12H2,1-2H3,(H,22,23)/t14-,15-,16-,18+/m0/s1
InChIKeyPFUKRTWMULOSJD-NBOOPKSLSA-N
XLogP1.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 19583968
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 98288932
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 98620309
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methylbenzenesulfonamide
CID 98371302
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 98292307
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3,4-dimethylphenyl)sulfonylamino]propanamide
CID 98752036
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 98285332
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 98613263
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4177280
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
CID 108893091

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 98289276) is [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is PFUKRTWMULOSJD-NBOOPKSLSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-13-3-7-17(8-4-13)28(25,26)21-11-20(24)27-12-19(23)22-14(2)18-10-15-5-6-16(18)9-15/h3-4,7-8,14-16,18,21H,5-6,9-12H2,1-2H3,(H,22,23)/t14-,15-,16-,18+/m0/s1.
What are the key properties of [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 408.52 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 98289276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).